@article {2630,
	title = {A new [4]carceplex, and a crystal structure and dynamic combinatorial chemistry of a [5]carceplex},
	journal = {Tetrahedron},
	volume = {65},
	number = {35},
	year = {2009},
	note = {ISI Document Delivery No.: 485CQTimes Cited: 1Cited Reference Count: 16Sun, Jianyu Patrick, Brian O. Sherman, John C.},
	month = {Aug},
	pages = {7296-7302},
	type = {Article},
	abstract = {A new [4]carceplex (2-guest) is reported. It is composed of two cavitands linked by four disulfide bonds. It forms twistomers, which interconvert on a millisecond timescale. The energy barrier for interconversion of twistomers is guest-dependent. Formation of [4]carceplex 2-guest is template dependent. The selectivity in templates is flat relative to most previous related template work. Larger kin [5]carceplex 1.guests were reinvestigated. A crystal structure confirms the twist between the hemispherical cavitands. Use of a redox buffer allowed dynamic combinatorial chemistry to be performed between pairs of templates. (C) 2009 Elsevier Ltd. All rights reserved.},
	keywords = {carceplex, Disulfide, Dynamic combinatorial chemistry, Guest release, HEMICARCEPLEXES, MOLECULES, supramolecular, TEMPLATION},
	isbn = {0040-4020},
	url = {<Go to ISI>://000269098700012},
	author = {Sun, J. Y. and Patrick, B. O. and Sherman, J. C.}
}
@article {2046,
	title = {Density functional theory calculation of 2p spectra of SiH4, PH3, H2S, HCl, and Ar},
	journal = {International Journal of Quantum Chemistry},
	volume = {108},
	number = {8},
	year = {2008},
	note = {ISI Document Delivery No.: 297FSTimes Cited: 0Cited Reference Count: 48Chong, Delano P. Segala, Maximiliano Takahata, Yuji Baerends, E. J.},
	month = {Jul},
	pages = {1358-1368},
	type = {Article},
	abstract = {The method developed recently for prediction of Is electron spectra is now extended to the 2p spectra of SiH4, PH3, H2S, HCl, and Ar. The method for X-ray absorption spectra involves the use of Delta E for the excitation and ionization energies, and application of time-dependent density functional theory using the exchange-correlation potential known as statistical average of orbital potentials for the intensities. Additional assumptions and approximations are also made. The best exchange-correlation functional E-xc for the earlier calculation of Delta E in Is spectra of C to Ne (namely Perdew-Wang 1986 exchange, combined with Perdew-Wang 1991 correlation) is no longer used in this work on 2p spectra of Si to Ar. Instead, recently tested Exc good for 2p core-electron binding energies (known as OPTX) for exchange and LYP for correlation, plus scalar zeroth-order regular approximation is adopted here for the Delta E calculations. Our calculated X-ray absorption spectra are generally in good agreement with experiment. Although the predictions for the higher excitations suffer from basis set difficulties, our procedure should be helpful in the interpretation of absorption spectra of 2p electrons of Si to Ar. In addition, we report calculated results for other kinds of electron spectra for SiH4, PH3, H2S, HCl, and Ar, including valence electron ionizations and excitations as well as X-ray emission. (C) 2008 Wiley Periodicals, Inc.},
	keywords = {2p spectra, ACCURATE, CORE, DFT, ELECTRON BINDING-ENERGIES, EXCHANGE-CORRELATION POTENTIALS, EXCITATION-ENERGIES, excitations, EXCITED-STATES, GAS, INNER, ionizations, MOLECULES, PHOTOELECTRON-SPECTRA, X-ray absorption spectra, X-ray emission spectra},
	isbn = {0020-7608},
	url = {<Go to ISI>://000255603100007},
	author = {Chong, D. P. and Segala, M. and Takahata, Y. and Baerends, E. J.}
}
@article {2327,
	title = {In situ accurate determination of the zero time delay between two independent ultrashort laser pulses by observing the oscillation of an atomic excited wave packet},
	journal = {Optics Letters},
	volume = {33},
	number = {16},
	year = {2008},
	note = {ISI Document Delivery No.: 347BHTimes Cited: 0Cited Reference Count: 12Zhang, Qun Hepburn, John W.},
	month = {Aug},
	pages = {1893-1895},
	type = {Article},
	abstract = {We propose a novel method that uses the oscillation of an atomic excited wave packet observed through a pump-probe technique to accurately determine the zero time delay between a pair of ultrashort laser pulses. This physically based approach provides an easy fix for the intractable problem of synchronizing two different femtosecond laser pulses in a practical experimental environment, especially where an in situ time zero measurement with high accuracy is required. (C) 2008 Optical Society of America.},
	keywords = {ADIABATIC PASSAGE, MOLECULES, POPULATION TRANSFER},
	isbn = {0146-9592},
	url = {<Go to ISI>://000259113300040},
	author = {Zhang, Q. and Hepburn, J. W.}
}
@article {2328,
	title = {Observation of above-threshold dissociation of Na-2(+) in intense laser fields},
	journal = {Physical Review A},
	volume = {78},
	number = {2},
	year = {2008},
	note = {ISI Document Delivery No.: 349EFTimes Cited: 0Cited Reference Count: 21Zhang, Qun Hepburn, John W. Shapiro, MoshePart A},
	month = {Aug},
	pages = {4},
	type = {Article},
	abstract = {We report the observation of above-threshold dissociation of a multielectron molecular system, Na-2(+). The process is due to continuum-continuum transitions in a field-dressed molecular continuum. Three well-resolved fragmentation channels with different kinetic energy release patterns have been detected, of which two are associated with ordinary photodissociation via "light-induced potentials" into Na(3s)+Na+ and Na(3p)+Na+, and one with continuum-continuum transitions and above-threshold dissociation into Na(3p)+Na+. We show that when we dress this molecule with a field whose intensity is similar to 3 X 10(12) W/cm(2), above-threshold dissociation prevails over other processes, such as field ionization followed by Coulomb explosion.},
	keywords = {D-2, DYNAMICS, FEMTOSECOND, H-2(+), H2, MOLECULES, MULTIPHOTON IONIZATION, PHOTODISSOCIATION},
	isbn = {1050-2947},
	url = {<Go to ISI>://000259263400012},
	author = {Zhang, Q. and Hepburn, J. W. and Shapiro,Moshe}
}
@article {2249,
	title = {Self-assembly via intermolecular hydrogen-bonding between o-/m-/p-NH2 and BF2 groups on dipyrromethenes},
	journal = {Tetrahedron Letters},
	volume = {49},
	number = {38},
	year = {2008},
	note = {ISI Document Delivery No.: 349UTTimes Cited: 0Cited Reference Count: 17Shin, Ji-Young Patrick, Brian O. Dolphin, David},
	month = {Sep},
	pages = {5515-5518},
	type = {Article},
	abstract = {Boron difluoride dipyrromethenes bearing configurationally different amine groups on a meso-phenyl ring were prepared and crystallized. The ortho- and para-amino groups allow the phenyl group to inductively release greater electron density into the dipyrromethenes resulting in relatively strong intermolecular hydrogen-bonding with the terminal BF2 groups, whereas the meta-analog formed weaker hydrogen-bonds. The intensities of the H-1 NMR peaks in concentrated solutions all increased with F-decoupling. (C) 2008 Elsevier Ltd. All rights reserved.},
	keywords = {ANALOG, boron-dipyrromethene, CHEMISTRY, EFFICIENT, HYDROGEN-BOND, LIGANDS, MOLECULES, self-assembly, SOLID-STATE},
	isbn = {0040-4039},
	url = {<Go to ISI>://000259309500020},
	author = {Shin, J. Y. and Patrick, B. O. and Dolphin, D.}
}
@article {1361,
	title = {Density functional theory calculation of electron spectra of formaldehyde},
	journal = {Chemical Physics Letters},
	volume = {418},
	number = {1-3},
	year = {2006},
	note = {ISI Document Delivery No.: 005UMTimes Cited: 12Cited Reference Count: 30},
	month = {Jan},
	pages = {286-291},
	type = {Article},
	abstract = {Both ionization and excitation spectra for outer valence-shell electrons and inner-shell electrons of formaldehyde are calculated with density functional methods. In addition, both resonant and non-resonant X-ray emission spectra are also computed. For all of these calculations, we use four different basis sets: large and efficient sets, with and without diffuse functions. Choice of method for each type of electron spectroscopy is based on past experience. For excitation spectra, especially when the final states are Rydberg-like in nature, basis sets with diffuse functions are recommended. On the other hand, for ionization spectra and X-ray emission spectra, diffuse functions are apparently unnecessary. Available experimental data for formaldehyde enable us to judge the accuracy of the present density functional calculations. The average absolute deviation from experiment is generally about 0.3 eV or better, confirming the adequacy of our choice of method. (c) 2005 Elsevier B.V. All rights reserved.},
	keywords = {EMISSION SPECTRA, EXCITATION-ENERGIES, HYDROGEN, KRYPTON, MOLECULES, ORBITALS, photoabsorption, RAY-ABSORPTION SPECTRA, SLATER-TYPE, VERTICAL IONIZATION-POTENTIALS},
	isbn = {0009-2614},
	url = {<Go to ISI>://000234849500055},
	author = {Chong, D. P. and Takahata, Y.}
}
@article {1461,
	title = {The rotational spectrum and hyperfine structure of arsenic monophosphide, AsP},
	journal = {Journal of Molecular Spectroscopy},
	volume = {238},
	number = {1},
	year = {2006},
	note = {ISI Document Delivery No.: 061MMTimes Cited: 4Cited Reference Count: 40Leung, Flora Cooke, Stephen A. Gerry, Michael C. L.},
	month = {Jul},
	pages = {36-41},
	type = {Article},
	abstract = {Arsenic monophosphide has been prepared by laser ablation of arsenic in the presence of PH3. The J = 2-1 and 1-0 transitions in both the ground and first excited vibrational states have been measured with a cavity pulsed jet Fourier-transform microwave spectrometer. An improved equilibrium internuclear distance (r(e)) has been obtained. Hyperfine structure in the rotational spectrum of AsP has been resolved and has led to the first determinations of the As nuclear quadrupole coupling constant and both nuclear spin-rotation constants. The data enable the electronic structure of AsP to be compared with those of other mixed Group 15 diatomic molecules. (c) 2006 Elsevier Inc. All rights reserved.},
	keywords = {arsenic monophosphide microwave rotational spectrum, BiP, CONSTANTS, DENSITY-FUNCTIONAL THEORY, DISTANCE, ENERGY, equilibrium internuclear, Fourier transform, laser ablation, microwave spectrum, MOLECULES, of arsenic monophosphide, ORDER REGULAR APPROXIMATION, RESONANCE, SPIN-ROTATION, TENSORS},
	isbn = {0022-2852},
	url = {<Go to ISI>://000238876600004},
	author = {Leung, F. and Cooke, S. A. and Gerry, M. C. L.}
}
@inbook {1243,
	title = {Asymmetric induction in organic photochemistry via the solid-state ionic chiral auxiliary approach},
	booktitle = {Organic Solid State Reactions},
	series = {Topics in Current Chemistry},
	volume = {254},
	year = {2005},
	note = {ISI Document Delivery No.: BCP68Times Cited: 29Cited Reference Count: 57ReviewHEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY},
	pages = {233-262},
	publisher = {Springer-Verlag Berlin},
	organization = {Springer-Verlag Berlin},
	address = {Berlin},
	abstract = {After a brief introduction and summary of various methods of asymmetric induction in organic photochemistry, the main part of the review covers the solid-state ionic chiral auxiliary approach to asymmetric photochemical synthesis. Application of this technique to the Norrish type II reaction, as well as to the di-Ti-methane and oxa-di-pi-methane photorearrangements, and the Cis, trans-photoisomerization of diarylcyclopropane derivatives is presented and discussed.},
	keywords = {ABSOLUTE-CONFIGURATION, ACHIRAL, AMMONIUM CARBOXYLATE SALTS, ASYMMETRIC INDUCTION, auxiliaries, crystal structure-reactivity correlations, CRYSTALLINE STATE, di-pi-methane, ionic chiral, MODIFIED ZEOLITES, MOLECULES, organic photochemistry, PHOTOCYCLIZATION, SINGLE-CRYSTALS, solid state, STRUCTURE-REACTIVITY RELATIONSHIPS, TROPOLONE ETHER},
	isbn = {0340-1022},
	url = {<Go to ISI>://000230596800007},
	author = {Scheffer, J. R. and Xia, W. J.}
}
@article {1163,
	title = {First passage times of driven DNA hairpin unzipping},
	journal = {Physical Biology},
	volume = {2},
	number = {3},
	year = {2005},
	note = {ISI Document Delivery No.: 007TLTimes Cited: 11Cited Reference Count: 25},
	month = {Sep},
	pages = {166-174},
	type = {Article},
	abstract = {We model the dynamics of voltage-driven transport of DNA hairpins through transmembrane channels. A two-dimensional stochastic model of the DNA translocation process is fit to the measurements of Mathe, who pulled self-hybridized DNA hairpins through lipid-embedded alpha-hemolysin channels. As the channel was too narrow to accommodate hybridized DNA, dehybridization of the hairpin became the rate-limiting step of the transport process. We show that the mean first passage time versus voltage curve for the escape of the DNA from the transmembrane channel can be divided into two regions: (1) a low-voltage region where the DNA slides out of the pore in reverse and without undergoing significant dehybridization, and (2) a region where the DNA dehybridizes under the influence of the applied voltage and translocates across the membrane.},
	keywords = {CHANNEL, DYNAMICS, FORCE, MEMBRANE, MOLECULES, NANOPORE, POLYMER TRANSLOCATION, PORE, SEQUENCE},
	isbn = {1478-3967},
	url = {<Go to ISI>://000234992600006},
	author = {Lakatos, G. and Chou, T. and Bergersen, B. and Patey, G. N.}
}
@article {1068,
	title = {NMR as a tool in the investigation of fundamental problems in ordered liquids},
	journal = {Solid State Nuclear Magnetic Resonance},
	volume = {28},
	number = {2-4},
	year = {2005},
	note = {ISI Document Delivery No.: 998NHTimes Cited: 9Cited Reference Count: 49},
	month = {Sep},
	pages = {73-90},
	type = {Article},
	abstract = {An overview is presented of modern NMR techniques and a variety of experimental and theoretical tools employed in the study of solutes dissolved in liquid crystals. The NMR techniques involve multiple quantum and spectral subtraction methods, In addition, various experimental and theoretical tools are discussed, including: the theoretical background of observed order parameters; the use of,magic mixtures{\textquoteright} to separate orientational contributions; the reorientation-vibration interaction; the use of model calculations based on size and shape of the various solutes; and the use of computer simulations. Applications to the benchmark probe molecules hydrogen, methane, ethane, and butane and their isotopomers are treated. (c) 2005 Elsevier Inc. All rights reserved.},
	keywords = {ANISOTROPIC LIQUIDS, butane, ethane, H-2 NMR, HYDROGEN, INTERNAL-ROTATION, liquid crystal, METHANE, MOLECULES, MOLEKULAR-STATISTISCHE THEORIE, MULTIPLE-QUANTUM NMR, NEMATISCHEN KRISTALLINFLUSSIGEN PHASE, NMR, NUCLEAR-MAGNETIC-RESONANCE, order parameter, orientational order, PROTON DIPOLAR COUPLINGS, SMALL CHAIN},
	isbn = {0926-2040},
	url = {<Go to ISI>://000234325100003},
	author = {Burnell, E. E. and de Lange, C. A.}
}
@article {750,
	title = {DFT calculation of core-electron binding energies},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {133},
	number = {1-3},
	year = {2003},
	note = {ISI Document Delivery No.: 754ZWTimes Cited: 40Cited Reference Count: 70},
	month = {Nov},
	pages = {69-76},
	type = {Article},
	abstract = {A total of 59 core-electron binding energies (CEBEs) were studied with the Amsterdam Density Functional Program (ADF) program and compared with the observed values. The results indicate that a polarized triple-zeta basis set of Slater-type orbitals is adequate for routine assessment of the performance of each method of computation. With such a basis set, seven density functionals were tested. In addition, the performance of 21 energy density functionals were computed from the density calculated with the statistical average of orbital potentials (SAOP). Among all the choices tested, the best density functional for core-electron binding energies of C to F turns out to be the combination of Perdew-Wang (1986) functional for exchange and the Perdew-Wang (1991) functional for correlation, confirming earlier studies based on contracted Gaussian-type orbitals. For this best functional, five Slater-type orbital basis sets were examined, ranging from polarized double-zeta quality to the largest set available in the ADF package. For the best functional with the best basis set, the average absolute deviation (AAD) of the calculated value from experiment is only 0.16 eV (C) 2003 Elsevier B.V. All rights reserved.},
	keywords = {ADF, BASIS-SETS, CEBE, CHEMICAL-SHIFTS, CONJUGATED, core-electron binding energy, CORRECT ASYMPTOTIC-BEHAVIOR, DENSITY-FUNCTIONAL CALCULATION, DFF, ESCA, EXCHANGE-ENERGY, GENERALIZED GRADIENT APPROXIMATION, MOLECULAR CALCULATIONS, MOLECULES, PHOTOELECTRON-SPECTROSCOPY, X-RAY-EMISSION, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000187364200010},
	author = {Takahata, Y. and Chong, D. P.}
}
@article {569,
	title = {dlf complexes with uniform coordination geometry: Structural and magnetic properties of an LnNi2 core supported by a heptadentate amine phenol ligand},
	journal = {Inorganic Chemistry},
	volume = {42},
	number = {5},
	year = {2003},
	note = {ISI Document Delivery No.: 653EVTimes Cited: 20Cited Reference Count: 37},
	month = {Mar},
	pages = {1576-1583},
	type = {Article},
	abstract = {The synthesis and physical characterization of a series of lanthanide (Ln(III)) and nickel (Ni-II) mixed trimetallic complexes with the heptadentate (N4O3) amine phenol ligand H(3)trn [tris(2{\textquoteright}-hydroxybenzylaminoethyl)amine] has been accomplished in order to extend our understanding of how amine phenol ligands can be used to coaggregate d- and f-block metal ions and to investigate further the magnetic interaction between these ions. The one-pot reaction in methanol of stoichiometric amounts of H(3)trn with NiX2.6H(2)O (X = ClO4, NO3) followed by addition of the corresponding LnX(3).6H(2)O salt, and then base, produces complexes of the general formula [LnNi(2)(trn)(2)]X.nH(2)O.The complexes were characterized by a variety of analytical techniques. Crystals of five of the complexes were grown from methanol solutions and their structures were determined by X-ray analysis: [PrNi2(trn)(2)(CH3OH)]ClO4.4CH(3)-OH.H2O, [SmNi2(trn)(2)(CH3OH)]NO3.4CH(3)OH.2H(2)O, [TbNi2(trn)(2)(CH3OH)]NO3.4CH(3)OH.3H(2)O, [ErNi2(trn)(2)(CH3OH)]-NO3.6CH(3)OH, and [LuNi2(trn)(2)(CH3OH)]NO3.4.5CH(3)OH.1.5H(2)O. The [LnNi(2)(trn)(2)(CH3OH)](+) complex cation consists of two octahedral Ni-II ions, each of which is encapsulated by the ligand trn(3-) in an N4O2 coordination sphere with one phenolate O atom not bound to Ni-II. Each [Ni(trn)](-) unit acts as a tridentate ligand toward the Ln(III) ion via two bridging and one nonbridging phenolate donors. Remarkably, in all of the structurally characterized complexes, Ln(III) is seven-coordinate and has a flattened pentagonal bipyramidal geometry. Such uniform coordination behavior along the whole lanthanide series is rare and can perhaps be attributed to a mismatch between the geometric requirements of the bridging and nonbridging phenolate donors. Magnetic studies indicate that ferromagnetic exchange occurs in the Ni-II/Ln(II) complexes where Ln = Gd, Tb, Dy, Ho, or Er.},
	keywords = {AGENTS, BLOCK, CRYSTAL-STRUCTURE, DY, EXCHANGE, IONS, LANTHANIDE COMPLEXES, METAL, MOLECULES},
	isbn = {0020-1669},
	url = {<Go to ISI>://000181423000026},
	author = {Bayly, S. R. and Xu, Z. Q. and Patrick, B. O. and Rettig, S. J. and Pink, M. and Thompson, R. C. and Orvig, Chris}
}
@article {569,
	title = {dlf complexes with uniform coordination geometry: Structural and magnetic properties of an LnNi2 core supported by a heptadentate amine phenol ligand},
	journal = {Inorganic Chemistry},
	volume = {42},
	number = {5},
	year = {2003},
	note = {ISI Document Delivery No.: 653EVTimes Cited: 20Cited Reference Count: 37},
	month = {Mar},
	pages = {1576-1583},
	type = {Article},
	abstract = {The synthesis and physical characterization of a series of lanthanide (Ln(III)) and nickel (Ni-II) mixed trimetallic complexes with the heptadentate (N4O3) amine phenol ligand H(3)trn [tris(2{\textquoteright}-hydroxybenzylaminoethyl)amine] has been accomplished in order to extend our understanding of how amine phenol ligands can be used to coaggregate d- and f-block metal ions and to investigate further the magnetic interaction between these ions. The one-pot reaction in methanol of stoichiometric amounts of H(3)trn with NiX2.6H(2)O (X = ClO4, NO3) followed by addition of the corresponding LnX(3).6H(2)O salt, and then base, produces complexes of the general formula [LnNi(2)(trn)(2)]X.nH(2)O.The complexes were characterized by a variety of analytical techniques. Crystals of five of the complexes were grown from methanol solutions and their structures were determined by X-ray analysis: [PrNi2(trn)(2)(CH3OH)]ClO4.4CH(3)-OH.H2O, [SmNi2(trn)(2)(CH3OH)]NO3.4CH(3)OH.2H(2)O, [TbNi2(trn)(2)(CH3OH)]NO3.4CH(3)OH.3H(2)O, [ErNi2(trn)(2)(CH3OH)]-NO3.6CH(3)OH, and [LuNi2(trn)(2)(CH3OH)]NO3.4.5CH(3)OH.1.5H(2)O. The [LnNi(2)(trn)(2)(CH3OH)](+) complex cation consists of two octahedral Ni-II ions, each of which is encapsulated by the ligand trn(3-) in an N4O2 coordination sphere with one phenolate O atom not bound to Ni-II. Each [Ni(trn)](-) unit acts as a tridentate ligand toward the Ln(III) ion via two bridging and one nonbridging phenolate donors. Remarkably, in all of the structurally characterized complexes, Ln(III) is seven-coordinate and has a flattened pentagonal bipyramidal geometry. Such uniform coordination behavior along the whole lanthanide series is rare and can perhaps be attributed to a mismatch between the geometric requirements of the bridging and nonbridging phenolate donors. Magnetic studies indicate that ferromagnetic exchange occurs in the Ni-II/Ln(II) complexes where Ln = Gd, Tb, Dy, Ho, or Er.},
	keywords = {AGENTS, BLOCK, CRYSTAL-STRUCTURE, DY, EXCHANGE, IONS, LANTHANIDE COMPLEXES, METAL, MOLECULES},
	isbn = {0020-1669},
	url = {<Go to ISI>://000181423000026},
	author = {Bayly, S. R. and Xu, Z. Q. and Patrick, B. O. and Rettig, S. J. and Pink, M. and Thompson, R. C. and Orvig, Chris}
}
@article {419,
	title = {The E (3)Pi-X (3)Delta transition of jet-cooled TiO observed in absorption},
	journal = {Journal of Molecular Spectroscopy},
	volume = {212},
	number = {2},
	year = {2002},
	note = {ISI Document Delivery No.: 561KZTimes Cited: 7Cited Reference Count: 43},
	month = {Apr},
	pages = {133-141},
	type = {Article},
	abstract = {The (0,0) and (1,0) bands of the E(3)Pi-X (3)Delta transition of TiO in the near-infrared have been recorded by frequency modulated laser absorption spectroscopy in a laser ablation/free jet expansion source. The observed linewidths (FWHM) varied from 300 to 500 MHz according to the expansion conditions and are dominated by residual Doppler broadening in the unskimmed source. Data for the (0,0) band have been obtained for TiO molecules containing all the naturally occurring Ti isotopes but, for the weaker (1,0) band, only for (TiO)-Ti-48. Rotational constants for the two upper state vibrational levels were derived by fitting the data to an effective Hamiltonian; equilibrium parameters have been calculated. The experimental results are compared to the results of ab initio calculations on the E-X system. Ab initio results for the b-a system and for the lowest (3)Sigma(-) state are also presented. They indicate that the D (3)Sigma(-) state is not a very low-lying state. (C) 2002 Elsevier Science (USA).},
	keywords = {0, 0 BAND, DOUBLING PARAMETERS, electronic absorption spectroscopy, ELECTRONIC STATES, ENERGIES, FOURIER-TRANSFORM SPECTROSCOPY, laser spectroscopy, MOLECULES, RESOLUTION, ROTATIONAL ANALYSIS, TITANIUM MONOXIDE, titanium oxide, VO},
	isbn = {0022-2852},
	url = {<Go to ISI>://000176140900001},
	author = {Kobayashi, K. and Hall, G. E. and Muckerman, J. T. and Sears, T. J. and Merer, A. J.}
}
@article {471,
	title = {Theoretical Auger electron spectra of polymers by density functional theory calculations using model dimers},
	journal = {Journal of Computational Chemistry},
	volume = {23},
	number = {3},
	year = {2002},
	note = {ISI Document Delivery No.: 516HWTimes Cited: 2Cited Reference Count: 36},
	month = {Feb},
	pages = {394-401},
	type = {Article},
	abstract = {We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater{\textquoteright}s transition-state concept. Simulated AES and X-ray photoelectron spectra (XPS) of four polymers [(CH2CH2)(n) (PE), (CH2CH(CH3))(n) (PP), (CH2CH(OCH3))(n) (PVME), and (CH2CH(COCH3))(n) (PVMK)] by DFT calculations using model dimers are in a good accordance with the experimental ones. The experimental AES of the polymers can be classified in each range of ls-2p2p, 1s-2s2p, and 1s-2s2s transitions for CKVV and OKVV spectra, and in individual contributions of the functional groups from the theoretical analysis. (C) 2002 John Wiley Sons, Inc.},
	keywords = {AES, APPROXIMATION, BINDING-ENERGIES, C1S SPECTRA, DFT calculations, LINE-SHAPES, MOLECULES, OLIGOMERS, polymer, RAY PHOTOELECTRON-SPECTRA, SIO2, XPS},
	isbn = {0192-8651},
	url = {<Go to ISI>://000173548700008},
	author = {Otsuka, T. and Koizumi, S. and Endo, K. and Kawabe, H. and Chong, D. P.}
}
@article {5007,
	title = {Analysis of physical observables and approximate distribution functions for drifting linear ions},
	journal = {Physical Review A},
	volume = {64},
	number = {6},
	year = {2001},
	note = {ISI Document Delivery No.: 500CKTimes Cited: 3Cited Reference Count: 22},
	month = {Dec},
	pages = {13},
	type = {Article},
	abstract = {The accuracy of two recently proposed approximate distribution functions for drifting linear ions [R. Baranowski and M. Thachuk, Phys. Rev. A 63, 032503 (2001) is tested at a number of levels of microscopic detail. Through formal mathematical manipulations. low-order expressions are derived for a number of physical observables, including the angular momentum dependence of the drift velocity, and parallel and perpendicular translational temperatures. as well as the dependence of the quadrupolar alignment parameter on the parallel and perpendicular velocity components. Finally, comparisons are made between the approximate forms and basis set expansions of the distribution function utilized in formal solutions of the Boltzmann equation, with the goal of suggesting general features of these basis sets that might help improve convergence.},
	keywords = {ATOMIC GASES, COLLISIONAL ALIGNMENT, DYNAMICS, MOLECULES, ROTATIONAL ALIGNMENT, SCATTERING, SUPERSONIC EXPANSIONS, SYSTEMS, TRANSPORT-COEFFICIENTS, VELOCITY DISTRIBUTIONS},
	isbn = {1050-2947},
	url = {<Go to ISI>://000172608200050},
	author = {Baranowski, R. and Thachuk, M.}
}
@article {5189,
	title = {Collision-induced dissociation of bradykinin ions in the interface region of an ESI-MS},
	journal = {Journal of the American Society for Mass Spectrometry},
	volume = {12},
	number = {7},
	year = {2001},
	note = {ISI Document Delivery No.: 447HHTimes Cited: 17Cited Reference Count: 42},
	month = {Jul},
	pages = {772-779},
	type = {Article},
	abstract = {By applying different electric field strengths to the orifice-skimmer region of an electrospray ionization mass spectrometer, the rate of dissociation can be varied based on the amount of infernal energy acquired by an ion through collisions: with the curtain gas molecules. Both the Arrhenius equation and Rice-Ramsperger-Kassel (RRK) theory can be used to predict the rate of dissociation of internally excited molecules. A previously determined model for collision-induced dissociation is tested by comparison of predicted and experimentally observed orifice-skimmer potential differences for dissociation of ions. The rate of collision-induced dissociation of bradykinin ions is determined by monitoring the fragments produced in a mass spectrometer. The semi-quantitative model is found to yield effective predictions when accurate Arrhenius and RRK parameters are utilized. (C) 2001 American Society for Mass Spectrometry.},
	keywords = {ACTIVATION, CYTOCHROME-C, ELECTROSPRAY-IONIZATION, GAS-PHASE, IDENTIFICATION, INFRARED RADIATIVE DISSOCIATION, IONIZATION MASS-SPECTROMETRY, MOLECULES, PEPTIDES, PROTEIN IONS},
	isbn = {1044-0305},
	url = {<Go to ISI>://000169565500002},
	author = {Schneider, B. B. and Douglas, D. J. and Chen, D. D. Y.}
}
@article {5027,
	title = {Pressure-induced change in orientational order of solutes in liquid crystals},
	journal = {Chemical Physics Letters},
	volume = {337},
	number = {4-6},
	year = {2001},
	note = {ISI Document Delivery No.: 420BPTimes Cited: 1Cited Reference Count: 20},
	month = {Apr},
	pages = {248-254},
	type = {Article},
	abstract = {The H-1 and H-1 NMR spectroscopy of the nematic liquid crystal ZLI 1132 containing small amounts of the solutes 1,3,5- trichlorobenzene. p-dichlorobenzene and acetone was investigated as a function of the pressure of a mixture of molecular hydrogen and deuterium gases above the sample. A general increase of solute orientational order with pressure was observed. Differences in behavior of the orientational order of the hydrogens compared to the other solutes are discussed. (C) 2001 Elsevier Science B.V. All rights reserved.},
	keywords = {COMPUTER-SIMULATION, density, MAGNETIC-RESONANCE, MOLECULES, NEMATIC PHASE, NMR, SOLVENTS, TEMPERATURE-DEPENDENCE},
	isbn = {0009-2614},
	url = {<Go to ISI>://000167984300004},
	author = {Burnell, E. E. and de Lange, C. A. and Gaemers, S.}
}
@article {5008,
	title = {Simple analytic form for the velocity-angular-momentum distribution function of drifting linear ions},
	journal = {Physical Review A},
	volume = {63},
	number = {3},
	year = {2001},
	note = {ISI Document Delivery No.: 408HPTimes Cited: 6Cited Reference Count: 21},
	month = {Mar},
	pages = {12},
	type = {Article},
	abstract = {A simple analytic form is presented for the full velocity-angular-momentum distribution function for gasphase linear ions drifting in an atomic bath gas under a constant external electric field. Predictions of temperatures, drift velocities, and alignment parameters from this form are compared in detail against molecular-dynamics calculations for NO+ drifting in helium. The form is accurate, compact, and based upon a physically motivated expansion. In essence, simple Maxwellian-like functions are generalized by allowing appropriate temperatures to become functions of velocity and rotational ang;lar momentum. Over a wide range of reduced field strengths, including the equilibrium state, this form is able to account accurately for many properties at a microscopic level with only a few adjustable parameters.},
	keywords = {ATOMIC GASES, COLLISIONAL ALIGNMENT, DYNAMICS, MOLECULES, ROTATIONAL ALIGNMENT, SCATTERING, SUPERSONIC EXPANSIONS, SWARM, TRANSPORT-COEFFICIENTS},
	isbn = {1050-2947},
	url = {<Go to ISI>://000167321000041},
	author = {Baranowski, R. and Thachuk, M.}
}
@article {5149,
	title = {Unprecedented sugar-dependent in vivo antitumor activity of carbohydrate-pendant cis-diamminedichloroplatinum(II) complexes},
	journal = {Bioorganic \& Medicinal Chemistry Letters},
	volume = {11},
	number = {23},
	year = {2001},
	note = {ISI Document Delivery No.: 494DZTimes Cited: 23Cited Reference Count: 15},
	month = {Dec},
	pages = {3045-3047},
	type = {Article},
	abstract = {Eight carbohydrate-pendant platinum(II) complexes have been synthesized from carbohydrate-diamine conjugates. D-Glucose, D-mannose, D-galactose, D-xylose, and L-glucose are attached to the dichloroplatinum(II) moiety by 1,3- or 1,2-diaminopropane chelates through with an O-glycoside bond. All the carbohydrate moieties reduced the toxicity inherent with platinum(II) complexes. (C) 2001 Elsevier Science Ltd. All rights reserved.},
	keywords = {CISPLATIN, DNA, DRUGS, MOLECULES},
	isbn = {0960-894X},
	url = {<Go to ISI>://000172267600013},
	author = {Mikata, Y. and Shinohara, Y. and Yoneda, K. and Nakamura, Y. and Brudzinska, I. and Tanase, T. and Kitayama, T. and Takagi, R. and Okamoto, T. and Kinoshita, I. and Doe, M. and Orvig, Chris and Yano, S.}
}
@article {4768,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set - VII. Effects of poorer geometry and poorer basis sets},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {106},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 274BPTimes Cited: 7Cited Reference Count: 40},
	month = {Jan},
	pages = {1-6},
	type = {Article},
	abstract = {Our efficient method of calculating accurate core-electron binding energies has been applied to many cases. In order to extend the application to larger systems, such as oligomers and clusters; model polymers; and adsorbates on metals, respectively, the use slightly smaller basis sets and geometry optimized by a semiempirical molecular orbital method such as Austin Model I, without sacrificing accuracy should be aimed for. In this paper, we report the results of our study on the effects of using such poorer geometry and poorer basis sets. (C) 2000 Elsevier Science B.V. All rights reserved.},
	keywords = {AFFINITIES, APPROXIMATION, ATOMS, core-electron binding energies, DFT, ESCA, ethyl perfluoroacetate, GAS-PHASE, ISOMERS, MOLECULES, SPECTRA, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000084744100001},
	author = {Chong, D. P. and Bureau, C.}
}
@article {4831,
	title = {Computational study of vertical ionization potentials using density functional theory and Green{\textquoteright}s function methods},
	journal = {Journal of the Chinese Chemical Society},
	volume = {47},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 295BRTimes Cited: 6Cited Reference Count: 44},
	month = {Feb},
	pages = {141-147},
	type = {Article},
	abstract = {Over one hundred vertical ionization potentials (VIPs) were computed using density functional theory (DFT) and Green{\textquoteright}s function (GF) based methods. The DFT approaches include the unrestricted transition state (uTS) and unrestricted diffuse ionization (uDI) approximations using the Becke88-Perdew86 exchange-correlation functional. Green{\textquoteright}s function methods include the outer-valence GF (OVGF) approach, the parametrized GF2 (pGF2), and the parametrized GF2 times screened interaction (pGW2) approximations. DFT computations of IPs using the uTS approximation was found to be nearly as accurate as those predicted using the elaborate OVGF method. The much more computationally efficient uDI approximation provides predictions of moderate accuracy and is recommended for computing IPs for larger molecules. We have observed that the average absolute deviations from a uDI calculation using poorer basis set (DZVP) and poorer geometry (AM1 optimization) is only slightly larger.},
	keywords = {ALGORITHM, APPROXIMATION, density functional theory, ENERGIES, Green{\textquoteright}s function, MOLECULES, PHOTOELECTRON-SPECTRA, POTENTIALS, SPECTROSCOPY, vertical ionization},
	isbn = {0009-4536},
	url = {<Go to ISI>://000085946500016},
	author = {Hu, C. H. and Chong, D. P.}
}
@article {4769,
	title = {Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO},
	journal = {International Journal of Quantum Chemistry},
	volume = {76},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 262BNTimes Cited: 4Cited Reference Count: 25},
	month = {Jan},
	pages = {44-50},
	type = {Article},
	abstract = {The core-electron binding energies of six isomers of C3H6O2 and four isomers of C3H5NO were calculated by a DFT/uGTS/scaled-pVTZ approach. An average absolute deviation from experiment of 0.15 eV was found for 14 C, N, and O Is energies. The results confirm the distinctive nature of the X-ray photoelectron spectra (XPS) of isomers and support the use of electron spectroscopy complemented by accurate theoretical predictions as a tool for chemical analysis. (C) 2000 John Wiley \& Sons, Inc.},
	keywords = {APPROXIMATION, ATOMS, core-electron binding energies, DFT, ISOMERS, MOLECULES, ZETA BASIS-SET},
	isbn = {0020-7608},
	url = {<Go to ISI>://000084046000004},
	author = {Chong, D. P. and Cavigliasso, G.}
}
@article {4971,
	title = {Hyperfine structure in the rotational spectrum of GaF: A comparison of experimental and calculated spin-rotation and electric field gradient tensors},
	journal = {Journal of Molecular Spectroscopy},
	volume = {204},
	number = {2},
	year = {2000},
	note = {ISI Document Delivery No.: 380JBTimes Cited: 18Cited Reference Count: 74},
	month = {Dec},
	pages = {184-194},
	type = {Article},
	abstract = {{The high-resolution pure rotational spectrum of Gal; has been measured using a Balle-Flygare-type Fourier transform spectrometer. improved nuclear quadrupolar coupling constants and rotational constants have been obtained along with the first reported fluorine spin-rotation constant for gallium fluoride, C-I ((GaF)-Ga-69-F-19},
	keywords = {ab initio calculations, CHEMICAL-SHIFTS, CONSTANTS, electric field gradient tensors, FINITE BASIS-SET, gallium fluoride, group-13 fluorides, HARTREE-FOCK CALCULATIONS, hyperfine structure, LASER-ABLATION, MICROWAVE-SPECTRUM, MILLIMETER, MOLECULES, MONOFLUORIDE, NMR, nuclear magnetic shielding tensors, quadrupolar coupling, QUADRUPOLE COUPLING-CONSTANTS, rotational spectroscopy, SPECTROSCOPY, spin-rotation constants},
	isbn = {0022-2852},
	url = {<Go to ISI>://000165697100003},
	author = {Wasylishen, R. E. and Bryce, D. L. and Evans, C. J. and Gerry, M. C. L.}
}
@article {4894,
	title = {Theoretical X-ray photoelectron spectra of polymers by deMon DFT calculations using the model dimers},
	journal = {Journal of Molecular Structure},
	volume = {522},
	year = {2000},
	note = {ISI Document Delivery No.: 305GFTimes Cited: 12Cited Reference Count: 60},
	month = {Apr},
	pages = {47-60},
	type = {Article},
	abstract = {Core-electron spectra of 15 polymers [(CH2CH2)(n) (PE), (CH2CH(CH3))(n) (PP), (CH2CH2NH)(n) (PEI), (CH2CH2O)(n) (PEG), (CH2CH(OCH3))(n) (PVME), (CH2CHF)(n) (PVF), (CH2CF2)(n) (PVDF), (CF2CF2)(n) (PTFE), (CH2CH(CN))(n) (PAN), (CH2C(CH3)(CN))(n) (PMAN), (CH2CH2S)(n) (PETHS), (CH2CHCl)(n) (PVC), (CH2CCl2)(n) (PVDC), (Si(CH3)(2))(n) (PDMS), (Si(CH3)(2)O)(n) (PDMSO)], and valence photoelectron spectra (XPS) of the six polymers (PP, PEI, PAN, PMAN, PVME, PTFE) were obtained by deMon density-functional theory (DFT) calculations using the model dimers. The core-electron spectra were simulated with the Gaussian lineshape functions with fixed linewidths of 0.5, and 1.0 eV for each C1sd, and (N1s, O1s, F1s) MO value, respectively, and calculated Al-K alpha Valence photoelectron spectra were obtained using Gaussian lineshape functions of an approximate linewidth (0.08I(k)): I-k(I-FL) = I-k{\textquoteright} - WD, as indicated in previous works. The vertical ionization potential I-k{\textquoteright} and each core-electron binding energy (CEBE) were calculated by restricted generalized diffuse ionization (rGDI) and unrestricted generalized transition-state (uGTS) models, respectively. The theoretical core-electron spectra showed better agreement with the experimental ones of the polymers than those due to Koopmans{\textquoteright} theorem. The difference between the calculated and the experimental CEBEs reflected the reasonable WDs of the polymers. (C) 2000 Elsevier Science B.V. All rights reserved.},
	keywords = {C1S SPECTRA, core-electron spectra, deMon DFT calculations, DENSITY-FUNCTIONAL CALCULATION, ELECTRON-BINDING-ENERGIES, LOCAL-DENSITY, MOLECULES, POLY(METHYL METHACRYLATE), POLY(VINYL ALCOHOL), POLYMERS, SEMIEMPIRICAL MO THEORY, VALENCE-BAND, XPS CORE},
	isbn = {0022-2860},
	url = {<Go to ISI>://000086530500004},
	author = {Otsuka, T. and Endo, K. and Suhara, M. and Chong, D. P.}
}
@article {4572,
	title = {11,12-bis(diethylaminomethyl)-9,10-dihydro-9,10-ethenoanthracene: A probe for the heavy atom effect in solid state photoreactions},
	journal = {Tetrahedron},
	volume = {55},
	number = {8},
	year = {1999},
	note = {ISI Document Delivery No.: 167FYTimes Cited: 2Cited Reference Count: 26},
	month = {Feb},
	pages = {2171-2182},
	type = {Article},
	abstract = {The photochemistry of title compound 2 and its hydrogen halide salts was investigated in solution and in the solid state. In the solid state the halide ions were shown to cause a heavy atom effect that was not observed in solution. The orientation of the halide ions towards the chromophore was determined on the basis of the corresponding structures in the solid state as determined by X-ray crystallography. (C) 1999 Elsevier Science Ltd. All rights reserved.},
	keywords = {CRYSTALLINE, MOLECULES, ORGANIC-PHOTOCHEMISTRY, REACTIVITY, SALTS},
	isbn = {0040-4020},
	url = {<Go to ISI>://000078622900004},
	author = {Ihmels, H. and Patrick, B. O. and Scheffer, J. R. and Trotter, J.}
}
@article {4572,
	title = {11,12-bis(diethylaminomethyl)-9,10-dihydro-9,10-ethenoanthracene: A probe for the heavy atom effect in solid state photoreactions},
	journal = {Tetrahedron},
	volume = {55},
	number = {8},
	year = {1999},
	note = {ISI Document Delivery No.: 167FYTimes Cited: 2Cited Reference Count: 26},
	month = {Feb},
	pages = {2171-2182},
	type = {Article},
	abstract = {The photochemistry of title compound 2 and its hydrogen halide salts was investigated in solution and in the solid state. In the solid state the halide ions were shown to cause a heavy atom effect that was not observed in solution. The orientation of the halide ions towards the chromophore was determined on the basis of the corresponding structures in the solid state as determined by X-ray crystallography. (C) 1999 Elsevier Science Ltd. All rights reserved.},
	keywords = {CRYSTALLINE, MOLECULES, ORGANIC-PHOTOCHEMISTRY, REACTIVITY, SALTS},
	isbn = {0040-4020},
	url = {<Go to ISI>://000078622900004},
	author = {Ihmels, H. and Patrick, B. O. and Scheffer, J. R. and Trotter, J.}
}
@article {4555,
	title = {Fourier transform microwave spectrum, geometry, and hyperfine coupling constants of phosphenous fluoride, OPF},
	journal = {Journal of Physical Chemistry A},
	volume = {103},
	number = {5},
	year = {1999},
	note = {ISI Document Delivery No.: 174PBTimes Cited: 6Cited Reference Count: 60},
	month = {Feb},
	pages = {560-567},
	type = {Article},
	abstract = {The microwave spectrum of phosphenous fluoride, OFF, has been measured using a pulsed-jet cavity Fourier transform microwave spectrometer. With the exception of a mass spectroscopic detection of the molecule, chemically prepared for use in a matrix IR study, this is the first observation of free gas-phase OFF. The samples were prepared from mixtures of PF3 and O-2 in Ne carrier gas, using an electric discharge. Rotational transitions of two isotopomers ((OPF)-O-16-P-31-F-19 and (OPF)-O-18-P-31-F-19) have been measured in the 4-26 GHz frequency range. The determined rotational constants have been used to calculate r(0), r(7), and approximate r(e) molecular geometries. In contrast to the nitrogen analogue, ONF, OFF has been found to show no irregularities in its geometry. Small hyperfine splittings due to the spin-1/2 P-31 and F-19 nuclei have been analyzed in terms of nuclear spin-rotation interactions. Because the determined coupling constants were of similar magnitudes and could not be unambiguously assigned, the related nuclear shielding parameters have been derived using both possible assignments. The spin-rotation coupling constants are compared with those calculated using ab initio techniques, and the F-19 nuclear shieldings are compared with those derived for the nitrogen analogue ONF.},
	keywords = {BANDS, CL-35, DIPOLE, FORCE-FIELD, INFRARED-SPECTRA, MATRIX-IR INVESTIGATIONS, MOLECULES, N-14, NITROSYL CHLORIDE, SHIELDING TENSOR},
	isbn = {1089-5639},
	url = {<Go to ISI>://000079042600002},
	author = {Gatehouse, B. and Brupbacher, T. and Gerry, M. C. L.}
}
@article {4677,
	title = {Intermolecular potentials in liquid crystals: Comparison between simulations and NMR experiments},
	journal = {International Journal of Modern Physics C},
	volume = {10},
	number = {2-3},
	year = {1999},
	note = {ISI Document Delivery No.: 222HPTimes Cited: 12Cited Reference Count: 21Meeting on Recent Developments in the Computer Simulations of Liquid CrystalsJUN 18, 1998ERICE, ITALY},
	month = {May},
	pages = {403-413},
	type = {Proceedings Paper},
	abstract = {The anisotropic intermolecular forces responsible for the orientational ordering in liquid crystals are probed by comparing Monte Carlo (MC) simulations with experimental nuclear magnetic resonance (NMR) results for solutes in nematic liquid crystals. In a special liquid crystal mixture where all long-range interactions are assumed to be minimized, the models for short-range interactions which best fit NMR experimental solute order parameters also best fit solute order parameters from MC simulations of hard ellipsoids. This is taken as an indication that in this special mixture the intermolecular potential is dominated by short-range forces. However, for liquid crystals where long-range interactions are important, simulations of hard ellipsoids with point quadrupoles cannot reproduce even the gross effects observed with experimental NMR data.},
	keywords = {anisotropic intermolecular force, ELECTRIC-DIPOLE INTERACTIONS, interaction, liquid crystal, MOLECULES, Monte Carlo, MONTE-CARLO SIMULATIONS, NEMATIC SOLVENTS, nuclear magnetic resonance experiment, ORDER, ORIENTATIONAL, quadrupole interaction, SHAPE, SHORT-RANGE, SIMULATION, SIZE, SOLUTES},
	isbn = {0129-1831},
	url = {<Go to ISI>://000081779000007},
	author = {Syvitski, R. T. and Polson, J. M. and Burnell, E. E.}
}
@article {4691,
	title = {Laboratory microwave spectroscopy of aluminium cyanide},
	journal = {Chemical Physics Letters},
	volume = {301},
	number = {1-2},
	year = {1999},
	note = {ISI Document Delivery No.: 167XUTimes Cited: 10Cited Reference Count: 23},
	month = {Feb},
	pages = {200-204},
	type = {Article},
	abstract = {The pure rotational spectrum of aluminium cyanide (AlCN) between 10 and 21 GHz has been investigated by Fourier transform microwave spectroscopy. Molecular samples were produced by reacting ablated Al metal with cyanogen present in an Ar supersonic jet. Rotational and centrifugal distortion constants and Al-27 and N-14 nuclear quadrupole coupling constants and nuclear spin-rotation constants have been determined for the main isotopomer, (AlCN)-Al-27-C-12-N-14. The spectrum of AlCN was found to be much weaker than that of AlNC thus confirming that AlCN is the less stable of the two isomers. (C) 1999 Elsevier Science B.V. All rights reserved.},
	keywords = {ALF, ALNC, CONSTANTS, IRC+10216, ISOCYANIDE, MOLECULES, NACN, SPECTRUM, TRENDS},
	isbn = {0009-2614},
	url = {<Go to ISI>://000078660800029},
	author = {Walker, K. A. and Gerry, M. C. L.}
}
@article {4573,
	title = {The Norrish type II reaction in the crystalline state: Toward a better understanding of the geometric requirements for gamma-hydrogen atom abstraction},
	journal = {Tetrahedron},
	volume = {55},
	number = {4},
	year = {1999},
	note = {ISI Document Delivery No.: 159BRTimes Cited: 69Cited Reference Count: 58},
	month = {Jan},
	pages = {885-907},
	type = {Article},
	abstract = {By correlating the success or failure of the Norrish type II reaction for a series of compounds in the crystalline state with geometric data derived from X-ray crystallography (the so-called Crystal Structure-Solid State Reactivity Method), the distance and angular requirements for photochemical gamma-hydrogen atom abstraction have been established. These studies indicate that abstractions are preferred when the C=O ... H-gamma, distance is close to the sum of the van der Waals radii of hydrogen and oxygen (2.72 Angstrom), and that the gamma-hydrogen atom can deviate by as much as 50-60 degrees from the plane containing the oxygen n-orbital responsible for abstraction. Because molecular conformations and interatomic distances and angles can be calculated readily by using empirical force field methods, such data permit predictions to be made concerning the outcome of hypothetical Norrish type II processes. (C) 1999 Elsevier Science Ltd. All rights reserved.},
	keywords = {ABSOLUTE ASYMMETRIC-SYNTHESIS, CONFORMATIONAL CONTROL, ENVIRONMENT, KETONES, METHODOLOGY, MOLECULES, PHOTOCHEMISTRY, PHOTOCYCLIZATION, SOLID-STATE, SPECTRA},
	isbn = {0040-4020},
	url = {<Go to ISI>://000078152400001},
	author = {Ihmels, H. and Scheffer, J. R.}
}
@article {4229,
	title = {Accurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6},
	journal = {Journal of Chemical Physics},
	volume = {108},
	number = {21},
	year = {1998},
	note = {ISI Document Delivery No.: 108FRTimes Cited: 21Cited Reference Count: 62},
	month = {Jun},
	pages = {8950-8956},
	type = {Article},
	abstract = {The unrestricted generalized transition-state model using a gradient-corrected density functional was shown in previous papers to be a reliable procedure for calculating core-electron binding energies. Relativistic corrections were estimated. Recently, a more efficient basis was proposed and tested. The results indicated that the new scaled polarized valence triple-zeta basis performs as well as the much larger cc-pV5Z basis set. This procedure is followed in the present study of the known isomers of C3H6O, C3H3NO, and C6H6. The results demonstrate that x-ray photoelectron spectroscopy, complemented by accurate theoretical calculations, can indeed be used to help chemical analysis. (C) 1998 American Institute of Physics. [S0021-9606(98)00721-1]},
	keywords = {APPROXIMATION, ATOMS, ELECTRONEGATIVITY, ESCA, GAS, MICROWAVE-SPECTRUM, MOLECULES, PHOTOELECTRON-SPECTROSCOPY, PROTON AFFINITY, STATES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000075255900021},
	author = {Chong, D. P. and Hu, C. H.}
}
@article {4245,
	title = {Applications of collision dynamics in quadrupole mass spectrometry},
	journal = {Journal of the American Society for Mass Spectrometry},
	volume = {9},
	number = {2},
	year = {1998},
	note = {ISI Document Delivery No.: YT841Times Cited: 50Cited Reference Count: 44},
	month = {Feb},
	pages = {101-113},
	type = {Article},
	abstract = {Some applications of collision dynamics in the field of quadrupole mass spectrometry are presented. Previous data on the collision induced dissociation of ions in triple quadrupole mass spectrometers is reviewed. A new method to calculate the internal energy distribution of activated ions directly from the increase in the cross section for dissociation with center of mass energy is presented. This method, although approximate, demonstrates explicitly the high efficiency of transfer of translational to internal energy of organic ions. It is argued that at eV center of mass energies, collisions between protein ions and neutrals such as Ar are expected to be highly inelastic. The discovery and application of collisional cooling in radio frequency quadrupoles is reviewed. Some previously unpresented data on fragment ion energies in triple quadrupole tandem mass spectrometry are shown that demonstrate directly the loss of kinetic energy of fragment ions in the cooling process. The development of the energy loss method to measure collision cross sections of protein ions in triple quadrupole instruments is reviewed along with a new discussion of the effects of inelastic collisions in these experiments and related ion mobility experiments. (C) 1998 American Society for Mass Spectrometry.},
	keywords = {ACTIVATION, BOND-ENERGIES, GAS-PHASE, INDUCED DISSOCIATION, ION FRAGMENTATION, IONS, MECHANISM, MOLECULES, POLYATOMIC, SIZE, TRIPLE QUADRUPOLE},
	isbn = {1044-0305},
	url = {<Go to ISI>://000071650400001},
	author = {Douglas, D. J.}
}
@article {4295,
	title = {Microwave spectra of the Ne-N-2 van der Waals complex: Experiment and theory},
	journal = {Journal of Chemical Physics},
	volume = {109},
	number = {13},
	year = {1998},
	note = {ISI Document Delivery No.: 123YFTimes Cited: 15Cited Reference Count: 29},
	month = {Oct},
	pages = {5420-5432},
	type = {Article},
	abstract = {High-resolution microwave spectra of the ground state Ne-20-N-14(2), Ne-20-N-15(2), Ne-22-N-14(2), and Ne-22-N-15(2) Van der Waals complexes, involving rotational levels up to J=4, are reported. Interpretation and assignment of the observed transitions were made by combining results of measurements and theoretical predictions of the MW line positions in terms of available empirical potential energy surfaces and of a new high-level ab initio potential energy surface. The deviations of the calculated MW spectra from those observed experimentally are more uniform for the ab initio potential surface than they are for the empirical potential surfaces, allowing for reduction of the deviations to within 0.07\% for all isotopomers by a single-parameter scaling of the nb initio potential energy surface. The scaled Ne-N-2 interaction potential was used to predict the MW line positions for the transitions J{\textquoteright}-J "=3-2, 4-3 for all species. A simple procedure is proposed to improve the ab initio results for atom-diatom systems on the basis of atom-atom interaction components. (C) 1998 American Institute of Physics. [S0021-9606(98)01437-8].},
	keywords = {AXES, BASIS-SETS, COEFFICIENTS, CONSTANTS, MOLECULES, N2-AR, POTENTIAL-ENERGY SURFACE, SPECTROMETER, WAVE-FUNCTIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000076152700030},
	author = {Jager, W. and Xu, Y. and Armstrong, G. and Gerry, M. C. L. and Naumkin, F. Y. and Wang, F. and McCourt, F. R. W.}
}
@article {3935,
	title = {A bis(carceplex) from a cyclic tetramer of cavitands},
	journal = {Angewandte Chemie-International Edition in English},
	volume = {36},
	number = {16},
	year = {1997},
	note = {ISI Document Delivery No.: XX181Times Cited: 36Cited Reference Count: 35},
	month = {Sep},
	pages = {1727-1729},
	type = {Article},
	keywords = {CALIX<4>ARENE, CARCEPLEXES, CAVITANDS, CHANNELS, CHEMISTRY, COMPLEXES, ENCAPSULATION, HOST, host-guest chemistry, INCLUSION, MOLECULES, self-assembly, supramolecular chemistry, THERMODYNAMICS},
	isbn = {0570-0833},
	url = {<Go to ISI>://A1997XX18100014},
	author = {Chopra, N. and Sherman, J. C.}
}
@article {3915,
	title = {Density functional calculations of core-electron binding energies of amines. Application to (CH3)(3)N-Ni and (CH3)(4)N+-Ni},
	journal = {Chemical Physics Letters},
	volume = {264},
	number = {1-2},
	year = {1997},
	note = {ISI Document Delivery No.: WC716Times Cited: 29Cited Reference Count: 20},
	month = {Jan},
	pages = {186-192},
	type = {Article},
	abstract = {A procedure for computing accurate core-electron binding energies via density functional theory is applied to ten molecular systems containing amine and ammonium groups. The procedure uses the unrestricted generalized transition-state model. The method is used on model systems in which amine and ammonium groups interact with a hydroxide or chloride ion, as well as with a nickel atom. The results are used to shed some light on the interpretation of some characteristics of the XPS spectra of pre-electrolysed nickel surfaces used in electropolymerization reactions.},
	keywords = {ACRYLONITRILE, APPROXIMATION, BASIS-SETS, FILMS, MOLECULES, NICKEL, POTENTIALS, SURFACES},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1997WC71600029},
	author = {Bureau, C. and Chong, D. P.}
}
@article {3890,
	title = {The electronic spectrum of gaseous CoO in the visible region},
	journal = {Journal of Molecular Spectroscopy},
	volume = {186},
	number = {2},
	year = {1997},
	note = {ISI Document Delivery No.: YV239Times Cited: 20Cited Reference Count: 23},
	month = {Dec},
	pages = {374-402},
	type = {Article},
	abstract = {Laser excitation spectra of gaseous CoO have been recorded using Doppler-limited intracavity spectroscopy and supersonic jet-cooled molecular beam methods, As seen in the molecular beam spectra there are nearly 100 bands arising from the X4 Delta(7/2) spin component of the ground state in the wavelength region 430-720 nm. All of them are very strongly red-degraded and most of them are perturbed, Co-59 hyperfine broadenings or splittings have been observed in many. The bands can be arranged into five electronic transitions, together with a considerable number of "extra" bands induced by perturbations; two of the excited electronic states are (4) Phi, while the other three, which lie within 1700 cm(-1) are (4) Delta. Semi-empirical calculations have been carried out for the (4) Delta excited states, using exchange integrals transferred from the TiO and VO spectra; the predicted energies, spin-orbit structures, and relative intensities in absorption are consistent with the assignment of all three (4) Delta states to the same electron configuration, (4s sigma)(1) (3d delta)(3)(3d pi)(2)(3d sigma)(1) It seems that there are extensive interactions between the excited (4) Delta states, because only one of them gives rise to a recognizable, though irregular, long vibrational progression in absorption. The other two progressions die out abruptly and unexpectedly after three or four members, presumably as a result of interference effects; however, wavelength-resolved fluorescence studies, together with calculations of the Franck-Condon overlap integrals to the various vibrational levels of the ground state, show that the upper state progressions reappear following a region of confused absorption. All of the excited states show highly irregular variations of their vibrational intervals and rotational constants with the vibrational quantum number, v. The wavelength-resolved fluorescence spectra give evidence for new low-lying electronic states of CoO at 3038, 5989, and 9105 cm(-1) based on its vibrational frequency the 3038 cm(-1) state is possibly the sigma delta(4) pi(2)B(4) Sigma(-) state. (C) 1997 Academic Press.},
	keywords = {FEO, GROUND-STATE, HYPERFINE, laser spectroscopy, MOLECULES, ORANGE SYSTEM, SPIN},
	isbn = {0022-2852},
	url = {<Go to ISI>://000071803300017},
	author = {Barnes, M. and Clouthier, D. J. and Hajigeorgiou, P. G. and Huang, G. and Kingston, C. T. and Merer, A. J. and Metha, G. F. and Peers, J. R. D. and Rixon, S. J.}
}
@article {3887,
	title = {Liquid crystal phases of dipolar discotic particles},
	journal = {Physical Review E},
	volume = {55},
	number = {1},
	year = {1997},
	note = {ISI Document Delivery No.: WD545Times Cited: 15Cited Reference Count: 21Part A},
	month = {Jan},
	pages = {447-454},
	type = {Article},
	abstract = {Fluids of dipolar oblate ellipsoids of revolution are investigated in detail employing molecular dynamics simulations. For aspect ratios (height-to-breadth) between similar to 1.2 and similar to 3, it is shown that these systems may form two liquid crystal phases. These are a ferroelectric phase which is stable at higher temperatures and an antiferroelectric columnar phase which is stable at lower temperatures. A partial phase diagram is given and the important structural features of these phases are determined and discussed.},
	keywords = {COMPUTER-SIMULATION, ELLIPSOIDS, MODEL, MOLECULES, MONTE-CARLO SIMULATIONS, NEMATIC PHASE, orientational order, SPHERES, SYSTEMS},
	isbn = {1063-651X},
	url = {<Go to ISI>://A1997WD54500056},
	author = {Ayton, G. and Wei, D. Q. and Patey, G. N.}
}
@article {4115,
	title = {Orientational order of 1,3-dichloro-2-ethenylbenzene in liquid crystal solvents},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {75},
	number = {8},
	year = {1997},
	note = {ISI Document Delivery No.: XX043Times Cited: 2Cited Reference Count: 38},
	month = {Aug},
	pages = {1156-1161},
	type = {Article},
	abstract = {The order parameter matrices of a molecule that has no symmetry, 1,3-dichloro-2-ethenylbenzene, dissolved in two different nematic liquid-crystal solvents are analyzed in terms of various models for the intermolecular mean-field potential. In a mixture of liquid crystals for which the interaction between the molecular quadrupole moment tensor and the average electric field gradient of the nematic solvent has been minimized, the orientational order is best described by models for the short-range anisotropic potential. The most successful potentials are written in terms of anisotropic interactions between the solute surface and the liquid-crystal mean field. This represents a strong test of such models because they simultaneously fit the five independent orientational parameters obtained from the same solute, thus removing the problems associated with comparing results among different solutes in either the same or a different sample tube.},
	keywords = {ALKYL CHAINS, ANISOTROPIC, FIELD, INTERMOLECULAR FORCES, liquid crystals, MAGNETIC-RESONANCE, MIXTURES, MOLECULES, NEMATIC SOLVENT, NMR, order parameters, PHASES, SHAPE, SOLUTES},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1997XX04300014},
	author = {Rendell, J. C. T. and Zimmerman, D. S. and vanderEst, A. J. and Burnell, E. E.}
}
@article {3999,
	title = {The parametrized second-order Green function times screened interaction (pGW2) approximation for calculation of outer valence ionization potentials},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {85},
	number = {1-2},
	year = {1997},
	note = {ISI Document Delivery No.: XK875Times Cited: 6Cited Reference Count: 44},
	month = {Apr},
	pages = {39-46},
	type = {Article},
	abstract = {In this paper we introduce a parameter to the second-order Green function times screened-interaction of Hedin{\textquoteright}s (GW2). The valence ionization potentials (IPs) predicted by the parametrized GW2 (pGW2) scheme compare well with experiment for a collection of 45 valence IPs for 13 small molecules. With the cc-pVTZ basis set the average absolute deviation between theoretical prediction and experiment is 0.25 eV. With the smaller cc-pVDZ basis set using the option scaling parameter (0.48) obtained from the cc-pVTZ basis set, the average absolute deviation is 0.32 eV. We have also calculated the 10 valence IPs of glycine at the geometries of its two lowest energy conformers. Our results confirm that comformer I is the global minimum, The predicted valence IPs of glycine I agree excellently with experiment (average absolute deviation 0.20 eV), and lead to are assignment of the photoelectron spectrum. (C) 1997 Elsevier Science B.V.},
	keywords = {CONFIGURATION-INTERACTION, ELECTRON CORRELATION, ENERGIES, GLYCINE, Green function method, interaction, ionization potential, MOLECULES, PHOTOELECTRON-SPECTRA, QUASI-PARTICLE, QUASIPARTICLE, screened, SELF-ENERGY, SEMICONDUCTORS, SPECTROSCOPY},
	isbn = {0368-2048},
	url = {<Go to ISI>://A1997XK87500006},
	author = {Hu, C. H. and Chong, D. P. and Casida, M. E.}
}
@article {3930,
	title = {A temperature dependence study of small solutes in zero electric field gradient nematic liquid crystal mixtures},
	journal = {Molecular Physics},
	volume = {90},
	number = {3},
	year = {1997},
	note = {ISI Document Delivery No.: WK754Times Cited: 10Cited Reference Count: 50},
	month = {Feb},
	pages = {303-313},
	type = {Article},
	abstract = {The temperature dependences of the proton nuclear magnetic resonance (NMR) spectra of the solutes 1,3,5-trichlorobenzene, metadichlorobenzene, orthodichlorobenzene, 1,3-bromochlorobenzene, benzene and 2-butyne have been studied in the special {\textquoteright}zero electric field gradient{\textquoteright} mixtures 55wt\% 1132-N-(4-ethoxybenzylidene)-4{\textquoteright}-n-butylaniline (EBBA) and 70wt\% (4-n-pentyl)-4{\textquoteright}-cyanobiphenyl-EBBA. The order parameter matrices obtained for each solute from an analysis of the NMR spectra indicate that the solutes experience a similar anisotropic potential in both mixtures.},
	keywords = {BIAXIAL SOLUTE, CONFORMATIONAL EQUILIBRIUM, INTERNAL-ROTATION, MOLECULES, NORMAL-BUTANE, orientational order, POTENTIAL FUNCTION, RAMAN-SPECTRA, SHAPE, SOLVENTS},
	isbn = {0026-8976},
	url = {<Go to ISI>://A1997WK75400001},
	author = {Chandrakumar, T. and Burnell, E. E.}
}
@article {3659,
	title = {Analysis of X-ray photoelectron spectra of eight polymers by deMon density-functional calculations using the model oligomers},
	journal = {Journal of Physical Chemistry},
	volume = {100},
	number = {50},
	year = {1996},
	note = {ISI Document Delivery No.: VX875Times Cited: 29Cited Reference Count: 57},
	month = {Dec},
	pages = {19455-19460},
	type = {Article},
	abstract = {The X-ray photoelectron spectra of eight polymers [(CH2CH2)(n), (CH2CH2NH)(n), (CH2O)(n), (CH2CH2S)(n), (CH(2)CHX)(n), and (CH(2)CX(2))(n) (X = F, Cl)] were analyzed by the deMon density-functional method using the model oligomers. Calculated AIK a valence photoelectron spectra were obtained using Gaussian line shape functions of an approximate Line width (0.10I(k)), where I-k = I-k{\textquoteright} - WD, I-k{\textquoteright} is the vertical ionization potential of each MO, and WD is a shift to account for sample work function, polarization energy, and other effects. The theoretical spectra showed good agreement with the experimental spectra of the polymers between 0 and 40 eV. The core-electron binding energies (CEBEs) of C1s, N1s, O1s, F1s, S2p, and Cl2p of the model oligomers were calculated by unrestricted generalized transition-state models. The difference between the calculated and the experimental CEBEs reflects the trend in WDs of the polymers.},
	keywords = {APPROXIMATION, CORE, ELECTRON BINDING-ENERGIES, LOCAL-DENSITY, MOLECULES, POLY(METHYL METHACRYLATE), POLY(VINYL ALCOHOL), SEMIEMPIRICAL MO, theory, VALENCE ENERGY-LEVELS, XPS SPECTRA},
	isbn = {0022-3654},
	url = {<Go to ISI>://A1996VX87500039},
	author = {Endo, K. and Kaneda, Y. and Okada, H. and Chong, D. P. and Duffy, P.}
}
@article {3697,
	title = {Density functional computations for inner-shell excitation spectroscopy},
	journal = {Chemical Physics Letters},
	volume = {262},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: VV284Times Cited: 28Cited Reference Count: 29},
	month = {Nov},
	pages = {729-732},
	type = {Article},
	abstract = {The 1s {\textendash}> pi* inner-shell excitation spectra of seven molecules have been studied using density functional theory along with the unrestricted generalized transition state (uGTS) approach. The exchange-correlation potential is based on a combined functional of Becke{\textquoteright}s exchange (B88) and Perdew{\textquoteright}s correlation (P86). A scaling procedure based on Clementi and Raimondi{\textquoteright}s rules for atomic screening is applied to the cc-pVTZ basis set of atoms where a partial core-hole is created in the uGTS calculations. The average absolute deviation between our predicted 1s {\textendash}> pi* excitation energies and experimental values is only 0.16 eV. Singlet-tripler splittings of C 1s {\textendash}> pi* transitions of CO, C2H2, C2H4, and C6H6 also agree with experimental observations. The average absolute deviation of our predicted core-electron binding energies and term values is 0.23 and 0.29 eV, respectively.},
	keywords = {APPROXIMATION, ATOMS, CORE, ELECTRON BINDING-ENERGIES, GAS, MODEL, MOLECULES, SPECTRA, VALENCE-SHELL},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1996VV28400009},
	author = {Hu, C. H. and Chong, D. P.}
}
@article {3833,
	title = {Linewidths and shifts of very low temperature CO in He: A challenge for theory or experiment?},
	journal = {Journal of Chemical Physics},
	volume = {105},
	number = {10},
	year = {1996},
	note = {ISI Document Delivery No.: VF657Times Cited: 35Cited Reference Count: 42},
	month = {Sep},
	pages = {4005-4014},
	type = {Article},
	abstract = {The pressure broadening and shifting coefficients for pure rotational transitions of CO in a He bath gas at very low temperatures are calculated from the best available potential energy surfaces, and compared with very recent measurements by M. M. Beaky, T. M. Goyette, and F. C. De Lucia [J. Chem. Phys. 105, 3994 (1996)]. The results obtained for two recent empirical potentials determined from fits to Van der Waals spectra, and for a recent high quality purely ab initio surface, are consistent with one another. The best of the spectroscopic potentials also yields good agreement with high temperature virial coefficients and transport properties. Predictions from all three of these potentials agree with linebroadening and shifting measurements at temperatures above similar to 20 K, but are in substantial disagreement with the measurements at temperatures below 4 K. At present, the source of this discrepancy is not known. (C) 1996 American Institute of Physics.},
	keywords = {CARBON-MONOXIDE, FORCES, INFRARED-SPECTRUM, INTERMOLECULAR, MOLECULES, POTENTIAL-ENERGY SURFACE, PRESSURE-BROADENING PARAMETERS, ROTATIONAL-EXCITATION, SCATTERING, SPECTROSCOPY, TRIATOMIC-MOLECULES, VANDERWAALS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1996VF65700013},
	author = {Thachuk, M. and Chuaqui, C. E. and LeRoy, R. J.}
}
@article {3801,
	title = {Monte Carlo simulations of orientational ordering of solutes in a nematic solvent: Comparison with mean-field models},
	journal = {Molecular Physics},
	volume = {88},
	number = {3},
	year = {1996},
	note = {ISI Document Delivery No.: UT951Times Cited: 16Cited Reference Count: 23},
	month = {Jun},
	pages = {767-782},
	type = {Article},
	abstract = {Monte Carlo simulations were used to study orientational ordering of solutes in a nematic phase. Nematogens were modelled as hard prolate ellipsoids with an axis ratio of 5:1. Solutes were also modelled as hard prolate ellipsoids, with a variety of sizes and shape anisotropies. Solute order parameters and singlet orientational distribution functions were analysed using several mean-field models. The results confirm that these empirical mean-field potentials are closely linked to the anisotropic short-range repulsive forces that are crucial for the formation of the nematic phase.},
	keywords = {ANISOTROPIC SYSTEMS, COMPUTER-SIMULATION, ELECTRIC-DIPOLE INTERACTIONS, LIQUID-CRYSTALS, MOLECULES, NEMATOGEN, PHASE, POTENTIALS, SIZE},
	isbn = {0026-8976},
	url = {<Go to ISI>://A1996UT95100015},
	author = {Polson, J. M. and Burnell, E. E.}
}
@article {3274,
	title = {DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF C, N, O, AND F},
	journal = {Journal of Chemical Physics},
	volume = {103},
	number = {5},
	year = {1995},
	note = {ISI Document Delivery No.: RL767Times Cited: 78Cited Reference Count: 39},
	month = {Aug},
	pages = {1842-1845},
	type = {Article},
	abstract = {The unrestricted generalized transition-state model using B88/P86 functional with Dunning{\textquoteright}s cc-pV5Z basis set, found to be an excellent method of calculating core-electron binding energies (CEBEs), was further applied to many more molecules, some of which contain atoms from the third period. Estimation of relativistic corrections has also been refined. The average absolute deviation of over 50 calculated CEBEs from experiment is 0.30 eV before inclusion of approximate relativistic corrections (C-rel), and 0.23 eV after adding C-rel. Those molecules with observed CEBEs served to confirm our procedure, whereas the other cases provided our prediction of CEBEs. (C) 1995 American Institute of Physics.},
	keywords = {APPROXIMATION, BASIS-SETS, DIPOLE-MOMENTS, EXCHANGE, GASEOUS ATOMS, HARTREE-FOCK, HYPERPOLARIZABILITIES, LOCAL-DENSITY, MOLECULES, POLARIZABILITIES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995RL76700013},
	author = {Chong, D. P.}
}
@article {3238,
	title = {ELECTRONIC-TRANSITIONS OF COBALT CARBIDE, COC, NEAR 750 NM - A GOOD EXAMPLE OF CASE (B(BETA-S)) HYPERFINE COUPLING},
	journal = {Journal of Chemical Physics},
	volume = {103},
	number = {19},
	year = {1995},
	note = {ISI Document Delivery No.: TE364Times Cited: 56Cited Reference Count: 48},
	month = {Nov},
	pages = {8360-8371},
	type = {Article},
	abstract = {The laser induced fluorescence spectrum of jet-cooled CoC near 750 nm has been measured at high resolution following the reaction of laser-ablated cobalt atoms with methane. The X(2) Sigma(+) ground state of CoC is an unusually good example of Hund{\textquoteright}s case (b(beta S)) coupling. Since Co has a nuclear spin I=7/2, each rotational level is split by the Fermi contact interaction into G=3 and G=4 components, where G=I+S; the splitting for N=0 is more than 0.5 cm(-1). The X(2) Sigma(+) state begins to uncouple toward case (b(beta J)) with increasing rotation. Transitions to various (II)-I-2 excited states occur in the region 13 000-14 500 cm(-1); the most prominent of these (for which high resolution spectra have been recorded) lie at 13 079 cm(-1) ((II3/2)-I-2) and 13 343 cm(-1) ((II1/2)-I-2). The (b(beta S)) coupling in the ground state produces some unexpected hyperfine intensity patterns, which have been studied in detail. A very low-lying (2) Delta(i) state, whose Omega=5/2 and Omega=3/2 components lie at 221 and 1173 cm(-1), has been identified. Laser excitation of the (II3/2)-I-2-(2) Delta(5/2) transition has been observed by monitoring the strong (II3/2)-I-2-X(2) Sigma(+) emission, which has allowed the (2) Delta(5/2) state to be characterized at high resolution. A total of 879 rotational-hyperfine transitions between the various (II1/2)-I-2, (II3/2)-I-2, (2) Delta(5/2), and (2) Sigma(+) states have been assigned and fitted. Matrix elements for a (2) Sigma(+) state in case (bps) coupling are listed. (C) 1995 American Institute of Physics.},
	keywords = {GROUND-STATE, laser spectroscopy, MNO, MOLECULES, O, O BAND, RESONANCE, SPECTRUM, SYSTEM, VC},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995TE36400006},
	author = {Barnes, M. and Merer, A. J. and Metha, G. F.}
}
@article {3585,
	title = {FOURIER-TRANSFORM SPECTROSCOPY OF (CH3OH)-O-18 - THE INPLANE CH3-ROCKING BAND},
	journal = {Journal of Molecular Spectroscopy},
	volume = {172},
	number = {1},
	year = {1995},
	note = {ISI Document Delivery No.: RG022Times Cited: 15Cited Reference Count: 25},
	month = {Jul},
	pages = {153-175},
	type = {Article},
	abstract = {The infrared Fourier transform spectrum of (CH3OH)-O-18 has been recorded in the region from 1020 to 1620 cm(-1) at high resolution in order to study the low-lying bending modes, including the CH3-rocking, OH-bending, and CH3-deformation fundamental bands. More than 10 000 lines have now been assigned in this region. The present paper focuses on the n = 0 ground torsional subbands of the in-plane CH3-rocking fundamental. This band is principally of parallel a-type character, due to mixing of the predominantly parallel CO-stretching and OH-bending coordinates with the perpendicular rocking coordinate. Some b-type character was also observed, with partial assignments of a number of weak perpendicular subbands. The parallel subbands have been fitted to J(J + 1) power-series expansions to obtain the subband origins, as well as compact representations of the data in terms of phenomenological state-specific expansion coefficients. The n = 0 excited state energies calculated from the subband origins follow a similar oscillatory pattern with K to that of the ground vibrational state but with significantly reduced amplitude. Analysis with our basic torsion-rotation Hamiltonian yields an effective torsional barrier height for the rocking state of 474.5 +/- 2.8 cm(-1), a 27\% increase over the ground state value. The vibrational energy is found to be 1058.46 +/- 0.62 cm(-1). An interesting J-localized level-crossing resonance between the CH3-rocking and CO-stretching modes has also been observed through perturbations in the spectrum. (C) 1995 Academic Press, Inc.},
	keywords = {CH3OH, METHANOL, MICROWAVE, MOLECULES, ROTATION, SPECTRUM},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1995RG02200013},
	author = {Zhao, S. B. and Lees, R. M. and Johns, J. W. C. and Chan, C. P. and Gerry, M. C. L.}
}
@article {3236,
	title = {ISOTOPE AND HYPERFINE-STRUCTURE IN THE ORANGE SYSTEM OF FEO - EVIDENCE FOR 2 5-DELTA(I) EXCITED-STATES},
	journal = {Journal of Molecular Spectroscopy},
	volume = {170},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: QT231Times Cited: 29Cited Reference Count: 27},
	month = {Apr},
	pages = {449-465},
	type = {Article},
	abstract = {The orange system of FeO has been reinvestigated using low-temperature molecular beam laser-induced fluorescence spectra, obtained by supersonic jet cooling. Two new weak bands have been found, and analyses of some of the previously known bands extended. Measurements of the Fe-54-Fe-56 isotope shifts have been made for most of the bands, and the hyperfine structure of the low-J lines has been recorded for two of the strongest bands of (FeO)-Fe-57. The isotope shifts are consistent with the presence of two (5) Delta(i)-(5) Delta(i) transitions lying within 1000 cm(-1); the origins of the Omega = 4 spin components lie at 5583 and 6110 Angstrom, respectively. The hyperfine patterns and the spin-orbit structure indicate that the upper state electron configurations are (3d delta)(3) (3d pi)(2) (3d sigma)(1), (D5 Delta(i), 5583 Angstrom) and O(2p pi)(3) (4s sigma)(1) (3d delta)(3)(3d pi)(3), (D{\textquoteright}(5) Delta(i), 6110 Angstrom). The bond length in the D{\textquoteright} state (r(0) = 1.654 Angstrom) has been obtained from a deperturbation of the 6110 Angstrom band; it is only 0.035 Angstrom longer than in the ground state, which indicates that electron promotion between the two pi orbitals, nominally O(2p pi) and Fe(3d pi), has only a small effect on the strength of the bonding. The new isotope data still do not clarify the vibrational assignments of the higher levels, which are disorganized by extensive electronic perturbations. (C) 1995 Academic Press, Inc.},
	keywords = {COO, ELECTRONIC STATES, FOURIER-TRANSFORM SPECTROSCOPY, GROUND-STATE, MOLECULES, PARAMETERS, TRANSITION},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1995QT23100013},
	author = {Barnes, M. and Fraser, M. M. and Hajigeorgiou, P. G. and Merer, A. J.}
}
@article {3331,
	title = {MODIFICATION OF HOST PHOTOBEHAVIOR BY FORMATION OF CRYSTALLINE HOST-GUEST ASSEMBLIES},
	journal = {Tetrahedron Letters},
	volume = {36},
	number = {25},
	year = {1995},
	note = {ISI Document Delivery No.: RE876Times Cited: 6Cited Reference Count: 13},
	month = {Jun},
	pages = {4353-4356},
	type = {Article},
	abstract = {9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylmethanol) (1) forms stable crystalline complexes with ethanol, acetone and toluene. In solution, diol 1 undergoes the di-pi-methane photorearrangement, but irradiation of the complexes in the crystalline state leads to a novel dehydration reaction. X-ray crystallography reveals the probable source of this difference in behavior: pre-organization of the hydroxyl groups in the solid state in a hydrogen-bonded arrangement that is particularly favorable for dehydration.},
	keywords = {MOLECULES},
	isbn = {0040-4039},
	url = {<Go to ISI>://A1995RE87600006},
	author = {Fu, T. Y. and Olovsson, G. and Scheffer, J. R. and Trotter, J.}
}
@article {3331,
	title = {MODIFICATION OF HOST PHOTOBEHAVIOR BY FORMATION OF CRYSTALLINE HOST-GUEST ASSEMBLIES},
	journal = {Tetrahedron Letters},
	volume = {36},
	number = {25},
	year = {1995},
	note = {ISI Document Delivery No.: RE876Times Cited: 6Cited Reference Count: 13},
	month = {Jun},
	pages = {4353-4356},
	type = {Article},
	abstract = {9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylmethanol) (1) forms stable crystalline complexes with ethanol, acetone and toluene. In solution, diol 1 undergoes the di-pi-methane photorearrangement, but irradiation of the complexes in the crystalline state leads to a novel dehydration reaction. X-ray crystallography reveals the probable source of this difference in behavior: pre-organization of the hydroxyl groups in the solid state in a hydrogen-bonded arrangement that is particularly favorable for dehydration.},
	keywords = {MOLECULES},
	isbn = {0040-4039},
	url = {<Go to ISI>://A1995RE87600006},
	author = {Fu, T. Y. and Olovsson, G. and Scheffer, J. R. and Trotter, J.}
}
@article {3270,
	title = {AN ORIENTATIONAL STUDY OF SMALL SOLUTES IN ZERO ELECTRIC-FIELD GRADIENT NEMATIC LIQUID-CRYSTAL MIXTURES},
	journal = {Journal of Physical Chemistry},
	volume = {99},
	number = {18},
	year = {1995},
	note = {ISI Document Delivery No.: QW705Times Cited: 2Cited Reference Count: 32},
	month = {May},
	pages = {7054-7059},
	type = {Article},
	abstract = {The solutes m-dichlorobenzene, o-dichlorobenzene. p-dichlorobenzene, o-dicyanzene, furan, tetrathiofulvalene, and fluorobenzene are studied in the zero electric field gradient mixtures 56.5 wt \% 1132/EBBA and 70 wt \% 5CB/EBBA using proton NMR. The two second-rank-order parameters obtained for each solute from analysis of the NMR spectra indicate that the solutes experience a similar anisotropic potential in both mixtures. The results are interpreted in terms of two models for the short-range anisotropic potential experienced by the solutes.},
	keywords = {ALKYL CHAINS, BEHAVIOR, DIPOLE INTERACTIONS, MEAN TORQUE, MOLECULES, PHASE, POTENTIALS, SHAPE, SIZE, SOLVENTS},
	isbn = {0022-3654},
	url = {<Go to ISI>://A1995QW70500043},
	author = {Chandrakumar, T. and Smith, L. and Burnell, E. E.}
}
@article {3239,
	title = {ROTATIONAL AND HYPERFINE ANALYSIS OF THE A{\textquoteright}(3)PHI(4)-X(3)PHI(4) TRANSITIONS OF COH AND COD},
	journal = {Journal of Molecular Spectroscopy},
	volume = {173},
	number = {1},
	year = {1995},
	note = {ISI Document Delivery No.: RU652Times Cited: 14Cited Reference Count: 23},
	month = {Sep},
	pages = {100-112},
	type = {Article},
	abstract = {Three new bands of CoH and five new bands of CoD have been observed using laser excitation in the visible and near-infrared, following reaction of Co atoms with H-2 or D-2 under supersonic jet-cooled conditions. All the bands reported here, together with two reported previously by Varberg et al. (J. Mol. Spectrosc. 138, 630-637, 1989), are shown to belong to a single electronic transition with an origin near 12 400 cm(-1), here designated A{\textquoteright}(3) Phi(4)-X(3) Phi(4). High-resolution spectra of the (0, 0) bands of both CoH and CoD reveal extensive hyperfine structure associated with the Co-59 nucleus, which shows that the electron configuration of the A{\textquoteright}(3) Phi state is (7 sigma)(1)(3d delta)(3)(3d pi)(3)(8 sigma)(1). Wavelength-resolved fluorescence from one of the CoD bands has given the Omega = 4-3 spin-orbit interval for the X(3) Phi state as 729 cm(-1) and confirmed the presence of a low-lying Omega = 3 electronic state similar to 2444 cm(-1) above the ground state. (C) 1995 Academic Press, Inc.},
	keywords = {GROUND-STATE, laser spectroscopy, MOLECULES, SOLAR IDENTIFICATION, SPECTRUM, SYSTEM},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1995RU65200012},
	author = {Barnes, M. and Merer, A. J. and Metha, G. F.}
}
@article {3177,
	title = {EQUATION-OF-MOTION FOR 2 COUPLED SPIN-1 NUCLEI UNDER A COHERENT AND RANDOM HAMILTONIAN},
	journal = {Physical Review B},
	volume = {50},
	number = {13},
	year = {1994},
	note = {ISI Document Delivery No.: PL412Times Cited: 8Cited Reference Count: 27},
	month = {Oct},
	pages = {9245-9257},
	type = {Article},
	abstract = {The time dependence of the density operator for two coupled spin-1 nuclei, such as dideuterium D2 and dinitrogen N-14(2), under the second rank intramolecular dipolar and the first rank spin-rotation Hamiltonians has been derived. It is shown that the relaxation rates for the ortho and para species are not identical. We report the five independent rates for the para and the 21 independent rates for the ortho species. Due to cross relaxation between spin orders which precess at a common frequency, the relaxation for the ortho configuration is not always single exponential. There are 15 cross-relaxation terms between certain spin orders for the ortho species in the slow-motion regime. The complexity of our coupled spin system is discussed for the solid and the Jeener-Broekaert echo sequences. The Zeeman spin-lattice relaxation rates R10 for ortho- and para-dideuterium have been measured experimentally in partially oriented nematic solvents at 304 K using H-2 NMR. The solvents used are PCH-7, 1132, and a 55 wt\% 1132/EBBA mixture. These oriented solvents make it possible to separate the resonances of the ortho and para configurations thereby facilitating the R10 determination directly without multiexponential analysis. The R10 of para-dideuterium is about twice that of ortho-dideuterium in all experiments. Using our calculated expressions for R10 based on quadrupolar, dipolar, and spin-rotation interactions, and performing the proper averaging over the rotational states, we obtain excellent agreement with our experimental results. Good agreement has been obtained with published low-temperature studies as well.},
	keywords = {D2, HD, LIQUID, MAGNETIC-RESONANCE, MOLECULES, relaxation, SOLVENTS, SPECTRA},
	isbn = {0163-1829},
	url = {<Go to ISI>://A1994PL41200032},
	author = {ter Beek, L. C. and Burnell, E. E.}
}
@article {2958,
	title = {LASER SPECTROSCOPY OF THE LOW-LYING ELECTRONIC STATES OF NBN - ELECTRON-SPIN AND HYPERFINE EFFECTS IN THE STATES FROM THE CONFIGURATIONS SIGMA-DELTA AND DELTA-PI},
	journal = {Journal of Chemical Physics},
	volume = {100},
	number = {6},
	year = {1994},
	note = {ISI Document Delivery No.: NA918Times Cited: 9Cited Reference Count: 28},
	month = {Mar},
	pages = {4138-4155},
	type = {Article},
	abstract = {Rotational and hyperfine analyses have been carried out for the (0,0) bands of the (CII)-I-3-X(3) Delta, e(1)II-X(3) Delta, and f(1) Phi-a(1) Delta transitions of gaseous NbN from laser excitation spectra taken at sub-Doppler resolution. The delta pi (CII)-I-3 and e(1)II states lie only 102 cm(-1) apart in zero order but the spin-orbit matrix element between them, which is the sum of the spin-orbit constants for the delta and pi electrons, is 698 cm(-1); as a result the (II1)-I-3 spin component lies below both the (II0)-I-3 and (II2)-I-3 components, and its hyperfine structure is highly irregular. This irregularity is an extreme example of how cross terms between the spin-orbit interaction and the Fermi contact hyperfine operator alter the apparent value of the hyperfine a constant, the coefficient of I.L in the magnetic hyperfine Hamiltonian. Molecular parameters for the (CII)-I-3 and e(1)II states have been obtained from a combined fit to the two of them. Including data fot the B-3 Phi state recorded earlier [Azuma et al., J. Chem. Phys. 91, 1 (1989)], detailed information is now available for all six of the electronic states from the electron configurations sigma delta and delta pi. It has been verified that the spin-orbit/Fermi contact cross terms cause roughly equal and opposite shifts in the hyperfine a constants for the singlet states and the Sigma=0 components of the triplet states. After allowing for this effect, it has been possible to interpret the hyperfine a constants in terms of one-electron parameters for the delta and pi electrons, in similar fashion to spin-orbit parameters. Wavelength resolved fluorescence, following selective laser excitation of the (CII)-I-3, e(1)II, and f(1) Phi states, has led to the discovery of three new electronic states, delta(2) c(1) Gamma,delta(2) A(3) Sigma-, and sigma(2) b(1) Sigma(+), besides giving the absolute position of a(1) Delta. Strong configuration interaction mixing is found to occur between the sigma(2) b(1) Sigma(+) and delta(2) d(1) Sigma(+) states. The low-lying electronic states of NbN are now well understood.},
	keywords = {MOLECULES, SYSTEM},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994NA91800011},
	author = {Azuma, Y. and Huang, G. and Lyne, M. P. J. and Merer, A. J. and Srdanov, V. I.}
}
@article {2989,
	title = {{LOCAL-DENSITY CALCULATIONS OF STATIC DIELECTRIC-PROPERTIES OF CH4-NCLN},
	journal = {Chemical Physics Letters},
	volume = {217},
	number = {5-6},
	year = {1994},
	note = {ISI Document Delivery No.: MV301Times Cited: 19Cited Reference Count: 36},
	month = {Jan},
	pages = {539-543},
	type = {Article},
	abstract = {{The dipole moments, dipole polarizabilities, and static hyperpolarizabilities of methane and the chloromethanes have been studied at the experimental geometry with the deMon density functional program. Using the local density approximation and large basis sets, we computed the dipole moments of CH4-nCln},
	keywords = {BASIS-SETS, DIPOLE, FUNCTIONAL, HALOGENATED METHANES, HYPERPOLARIZABILITIES, IMPERFECT GASES, METHODS, MOLECULES, MOMENT DERIVATIVES, NONLINEAR OPTICAL-PROPERTIES, POLARIZABILITIES, PRESSURE VIRIAL-COEFFICIENTS},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1994MV30100011},
	author = {Chong, D. P.}
}
@article {3155,
	title = {A MULTIPLE-QUANTUM H-1-NMR STUDY OF PARTIALLY ORIENTED BIPHENYLENE},
	journal = {Journal of Magnetic Resonance Series A},
	volume = {106},
	number = {2},
	year = {1994},
	note = {ISI Document Delivery No.: MX197Times Cited: 23Cited Reference Count: 23},
	month = {Feb},
	pages = {223-228},
	type = {Article},
	keywords = {MOLECULES, SOLVENTS, SPECTRA, SPECTROSCOPY},
	isbn = {1064-1858},
	url = {<Go to ISI>://A1994MX19700011},
	author = {Polson, J. M. and Burnell, E. E.}
}
@article {2987,
	title = {ROTATIONAL STRUCTURE AND PERTURBATIONS IN THE BETA-4-PI-CHI-4-SIGMA- (1, 0) BAND OF VO},
	journal = {Journal of Molecular Spectroscopy},
	volume = {163},
	number = {2},
	year = {1994},
	note = {ISI Document Delivery No.: MW279Times Cited: 21Cited Reference Count: 25},
	month = {Feb},
	pages = {443-458},
	type = {Article},
	keywords = {CRO, FOURIER-TRANSFORM SPECTROSCOPY, laser spectroscopy, MOLECULES, PARAMETERS, STATES, SYSTEM, TRANSITION},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1994MW27900012},
	author = {Cheung, A. S. C. and Hajigeorgiou, P. G. and Huang, G. and Huang, S. Z. and Merer, A. J.}
}
@article {2864,
	title = {HEXADENTATE N3O3 AMINE PHENOL LIGANDS FOR GROUP-13 METAL-IONS - EVIDENCE FOR INTRASTRAND AND INTERSTRAND HYDROGEN-BONDS IN POLYDENTATE TRIPODAL AMINE PHENOLS},
	journal = {Inorganic Chemistry},
	volume = {32},
	number = {20},
	year = {1993},
	note = {ISI Document Delivery No.: LZ815Times Cited: 37Cited Reference Count: 27},
	month = {Sep},
	pages = {4268-4276},
	type = {Article},
	abstract = {{Several N3O3 amine phenols (H-3L1 = 1,2,3-tris((2-hydrox benzyl)amino)propane; H-3L2 = 1,2,3-tris((5-chloro-2-hydroxybenzyl)amino)propane; H-3L3 = 1,2,3-tris((2-hydroxy-5-methoxybenzyl)amino)propane; H-3L4 = 1,2,3-tris((3,5-dichloro-2-hydroxybenzyl)amino)propane) were prepared and characterized by various spectroscopic methods (IR, FAB-MS, NMR). The N3O3 amine phenols are KBH4 reduction products of the corresponding Schiff bases derived from the condensation reactions of tap (tap = 1,2,3-triaminopropane) with 3 equiv of either salicylaldehyde or ring-substituted salicylaldehydes. Neutral binary metal complexes, [M(L)] (M = Al},
	keywords = {COMPLEXES, COORDINATION CHEMISTRY, MOLECULES, supramolecular chemistry},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1993LZ81500019},
	author = {Liu, S. and Wong, E. and Rettig, S. J. and Orvig, Chris}
}
@article {2836,
	title = {THE MICROWAVE ROTATIONAL SPECTRUM OF THE VAN-DER-WAALS COMPLEX KR-N2},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {10},
	year = {1993},
	note = {ISI Document Delivery No.: MH744Times Cited: 23Cited Reference Count: 50},
	month = {Nov},
	pages = {7510-7520},
	type = {Article},
	abstract = {Pure rotational transitions in the vibrational ground state of the van der Waals complex Kr-N2 have been measured using a cavity microwave Fourier transform spectrometer. For the isotopomers Kr-84-N-14(2), Kr-86-N-14(2), Kr-84-N-15(2), Kr-86-N-15(2) Kr-82-N-15(2) and Kr-83-N-15(2) a-type transitions with K(a) = 0 and 1 have been measured, confirming a C2v symmetry of the complex. A value for the N-14 nuclear quadrupole coupling constant in free nitrogen N-14(2) has been estimated from an analysis of the nuclear hyperfine structure in complexes of N-14(2). N-15 spin-rotation hyperfine structure could be observed and analyzed in the 2(1,2)-1(1,1) and 2(1,1)-1(1,0) rotational transitions of Kr-84-N-15(2). Rotational transitions of Kr-83-N-15(2) showed a nuclear hyperfine splitting due to Kr-83 with nuclear spin 9/2 which has been attributed to the weak bonding with N-15(2). For Kr-84-N-14-N-15 and Kr-86-N-14-N-15, only transitions involving energy levels with K(a) = 0 have been found.},
	keywords = {AR-HCN, ATOMS, DIPOLE-MOMENT, FIELD, HCN DIMER, J-DEPENDENCE, KR-83, MOLECULES, QUADRUPOLE COUPLING-CONSTANT, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993MH74400024},
	author = {Jager, W. and Xu, Y. J. and Heineking, N. and Gerry, M. C. L.}
}
@article {2713,
	title = {ROTATIONAL ANALYSIS OF THE A{\textquoteright}(5)DELTA-X(5)PI TRANSITION OF CRO},
	journal = {Journal of Molecular Spectroscopy},
	volume = {160},
	number = {1},
	year = {1993},
	note = {ISI Document Delivery No.: LJ188Times Cited: 17Cited Reference Count: 25},
	month = {Jul},
	pages = {289-310},
	type = {Article},
	keywords = {0, 0 BAND, DOUBLING PARAMETERS, ELECTRONIC STATES, FOURIER-TRANSFORM SPECTROSCOPY, HIGHER MULTIPLICITY, METAL OXIDES, MOLECULES, MOO, QUARTET, SYSTEM},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1993LJ18800024},
	author = {Barnes, M. and Hajigeorgiou, P. G. and Merer, A. J.}
}
@article {2712,
	title = {ROTATIONAL, FINE, AND HYPERFINE ANALYSES OF THE (0,0) BAND OF THE D(3)PI-X(3)DELTA SYSTEM OF VANADIUM MONONITRIDE},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {5},
	year = {1993},
	note = {ISI Document Delivery No.: LU722Times Cited: 42Cited Reference Count: 45},
	month = {Sep},
	pages = {3288-3303},
	type = {Article},
	abstract = {The VN molecule has been produced in a molecular beam apparatus using a laser vaporization source and its D3PI-X3DELTA (0,0) band has been studied by laser-induced fluorescence at low (approximately 0.1 cm-1) and sub-Doppler resolution (approximately 0.004 cm-1). Lifetimes of single rotational levels of the D3PI0 component have been measured and interpreted. Rotational, fine, and hyperfine structures in six of the nine subbands possible for a 3PI <{\textendash} 3DELTA transition have been recorded. Both states exhibit a rapid transition from case (a) {\textendash}> case (b) coupling cases, manifested by reversals in the Lande patterns of the hyperfine structure. The data have been reduced to a set of 35 molecular constants using a modified case (a(beta)) effective Hamiltonian in which two additional magnetic hyperfine parameters are required for each state. The distortions in the hyperfine structure are due almost entirely to second-order spin-orbit interaction between states arising from the same configuration. Analysis of the derived parameters indicates that the X3DELTA state is well represented by the single electron configuration ... 8sigma2 3pi4 9sigma1 1delta1, in which the 9sigma molecular orbital (MO) is a V 4s-4p hybrid (88\% V 4s) and the 1delta MO is-a pure V 3d orbital; the dominant configuration for the D3PI state is ... 8sigma2 3pi4 1delta1 4pi1, in which the 4pi MO is an antibonding orbital composed of at most 82\% V 3dpi. The isoconfigurational a 1DELTA and e 1PI states are calculated to lie 3390 and 2200 cm-1 above their respective high spin companions. The lambda doubling in the D3PI0 component has been interpreted in terms of spin-orbit interactions with the B3SIGMA- and d1SIGMA+ states, both states arising from the ... 8sigma2 3pi4 1delta2 configuration; the d1SIGMA+ state is known [Simard, Masoni, and Hackett, J. Mol. Spectrosc. 136, 44 (1989)] to lie 102 cm-1 above D3PI0, while the B3SIGMA- state probably lies about 8000 cm-1 below.},
	keywords = {ABINITIO, ELECTRONIC EMISSION SYSTEM, MOLECULES, NIOBIUM NITRIDE, PARAMETERS, RESONANCE, SPECTROSCOPY, SPECTRUM, STATES, TIN},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LU72200017},
	author = {Balfour, W. J. and Merer, A. J. and Niki, H. and Simard, B. and Hackett, P. A.}
}
@article {2935,
	title = {ROTATIONAL SPECTRUM, STRUCTURE, AND CHLORINE NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS OF THE VANDERWAAL COMPLEX AR-CL2},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {5},
	year = {1993},
	note = {ISI Document Delivery No.: KR111Times Cited: 62Cited Reference Count: 31},
	month = {Mar},
	pages = {3726-3731},
	type = {Article},
	abstract = {The pure rotational spectrum of the van der Waals complex Ar-Cl2 has been observed between 5 and 14 GHz using a Balle-Flygare type pulsed molecular beam microwave Fourier transform spectrometer. Ten a-type rotational transitions of Ar-Cl-35(2), as well as five a-type rotational transitions of the mixed isotopomer Ar-(ClCl)-Cl-35-Cl-37, have been assigned. The rotational constants and quartic centrifugal distortion constants have been determined. Unlike its isovalent linear isomer Ar-CIF, Ar-Cl2 has been found to be a T-shaped complex. This confirms the result from electronic spectroscopy and is in accord with the atom-atom additive model. The distance from the Ar nucleus to the center of mass of the Cl2 subunit has been calculated to be 3.7190 angstrom for Ar-Cl-35(2) and 3.7184 angstrom for Ar-(ClCl)-Cl-35-Cl-37, respectively. The van der Waals stretch and bend force constants, as well as their corresponding harmonic vibrational frequencies, have been derived and compared with the theoretically predicted values. The nuclear hyperfine splittings due to the two chlorine nuclei have been resolved and the coupling constants have been accurately determined. For Cl-35 these are (in MHz): chi(aa) = 54.8180(16), chi(bb) = -110.7131(19), chi(cc) = 55.8951(19) in Ar-Cl-35(2); and chi(aa) = 54.8407(27), chi(bb) = -110.706(20), chi(cc) = 55.866(20) in Ar-(ClCl)-Cl-35-Cl-37. For Cl-37 the values are chi(aa) = 43.2111(29), chi(bb) = -87.267(12), chi(cc) = 44.056(12) in Ar-(ClCl)-Cl-35-Cl-37. A value has been obtained for the nuclear quadrupole coupling constant in free diatomic chlorine.},
	keywords = {AR, HCN DIMER, HECL2, J-DEPENDENCE, MICROWAVE, MOLECULES, NECL2, SPECTROSCOPY, STATE, VIBRATIONAL PREDISSOCIATION},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993KR11100017},
	author = {Xu, Y. J. and Jager, W. and Ozier, I. and Gerry, M. C. L.}
}
@article {2787,
	title = {STUDY OF TRANSITION-STATE METHODS IN THE CALCULATION OF VERTICAL IONIZATION-POTENTIALS BY LOCAL-DENSITY APPROXIMATION},
	journal = {Organic Mass Spectrometry},
	volume = {28},
	number = {4},
	year = {1993},
	note = {ISI Document Delivery No.: LB163Times Cited: 37Cited Reference Count: 56},
	month = {Apr},
	pages = {321-326},
	type = {Article},
	abstract = {The vertical ionization potentials of nine small molecules were computed by the deMon density functional program and different versions of the transition-state method and the results were compared with earlier calculations and with experiment. The average absolute deviation of the 38 computed ionization potentials of the valence electrons of nine small molecules from experiment is 0.4 eV, which compares well with previous ab initio post-Hartree-Fock and semi-empirical HAM/3 calculations. The efficient methods were then used to calculate 68 ionization potentials of sixteen 22-electron molecules, with results of similar quality.},
	keywords = {KOOPMANS THEOREM, MOLECULES, PERTURBATION CORRECTIONS, PHOTOELECTRON-SPECTRA, SPECTROSCOPY, X-RAY},
	isbn = {0030-493X},
	url = {<Go to ISI>://A1993LB16300008},
	author = {Duffy, P. and Chong, D. P.}
}
@article {2714,
	title = {ZERO ELECTRIC-FIELD GRADIENT MIXTURES FOR THE ELUCIDATION OF ORIENTATIONAL MECHANISMS},
	journal = {Liquid Crystals},
	volume = {13},
	number = {3},
	year = {1993},
	note = {ISI Document Delivery No.: KX191Times Cited: 22Cited Reference Count: 28},
	month = {Mar},
	pages = {319-343},
	type = {Article},
	abstract = {A novel zero electric field gradient nematic liquid crystal made up from two nematic liquid crystal components is employed as a solvent for a series of molecules ranging from small molecules to mesogens themselves. Nuclear magnetic resonance is used to determine the degree of order of the solute and solvent molecules. Results are compared to those obtained for two completely different zero electric field gradient nematic mixtures. The comparison strongly indicates that for a variety of molecules largely differing in size, shape and flexibility their degree of order can be described by a single orientation mechanism. This mechanism can be adequately modelled by a simple phenomenological mean field model based on the size and shape anisotropy of the dissolved species. The use of zero electric field gradient mixtures in combination with this mean field model allows the prediction of solute order parameters at approximately the 10 per cent level.},
	keywords = {ANISOTROPIC ENVIRONMENTS, METHANES, MOLECULES, NEMATIC LIQUID-CRYSTALS, NMR, ORDER, SIZE, SOLUTES, SOLVENTS},
	isbn = {0267-8292},
	url = {<Go to ISI>://A1993KX19100001},
	author = {Barnhoorn, J. B. S. and de Lange, C. A. and Burnell, E. E.}
}
@article {7266,
	title = {INTRACAVITY LASER SPECTROSCOPY OF VO - HYPERFINE PARAMETERS AND ELECTRON CONFIGURATION OF THE B4-PI STATE},
	journal = {Journal of Molecular Spectroscopy},
	volume = {153},
	number = {1-2},
	year = {1992},
	note = {ISI Document Delivery No.: HT478Times Cited: 17Cited Reference Count: 22},
	month = {May-Jun},
	pages = {32-40},
	type = {Article},
	keywords = {FLUORESCENCE, MOLECULES, SYSTEM, TRANSITION},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1992HT47800004},
	author = {Huang, G. I. and Merer, A. J. and Clouthier, D. J.}
}
@article {7375,
	title = {REANALYSIS AND EXTENSION OF THE MNH A7-PI-X7-SIGMA+ (0, 0) BAND - FINE-STRUCTURE AND HYPERFINE-INDUCED ROTATIONAL BRANCHES},
	journal = {Journal of Molecular Spectroscopy},
	volume = {156},
	number = {2},
	year = {1992},
	note = {ISI Document Delivery No.: JY986Times Cited: 19Cited Reference Count: 52},
	month = {Dec},
	pages = {296-318},
	type = {Article},
	keywords = {ABINITIO, ELECTRONIC-STRUCTURE, FOURIER-TRANSFORM SPECTROSCOPY, GROUND-STATE, LASER, MOLECULES, PARAMETERS, PHOTOELECTRON-SPECTROSCOPY, SIGMA-7, SYSTEMS, TRANSITION-METAL HYDRIDES},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1992JY98600004},
	author = {Varberg, T. D. and Gray, J. A. and Field, R. W. and Merer, A. J.}
}
@article {7119,
	title = {THE CONFORMATION OF 2,2{\textquoteright}-DITHIOPHENE IN NEMATIC SOLVENTS DETERMINED BY H-1-NMR},
	journal = {Molecular Physics},
	volume = {74},
	number = {5},
	year = {1991},
	note = {ISI Document Delivery No.: GY085Times Cited: 24Cited Reference Count: 26},
	month = {Dec},
	pages = {1027-1035},
	type = {Article},
	abstract = {In this paper we report a determination of the structure 2,2{\textquoteright}-dithiophene dissolved in different nematic liquid crystal solvents. The H-1-NMR spectra of this molecule dissolved in a 55\% Merck ZLI 1132/45\% N-(4-ethoxybenzylidene)-4{\textquoteright}-n-butylaniline (w/w) mixture are recorded at 300 and 304 K and are analysed. The dipolar coupling constants obtained are used to show that the solute molecule exists in both the s-cis and the s-trans conformations. The s-trans conformer is planar and the absolute value of the dihedral angle-PHI between the two thiophene ring planes for the s-cis conformer is found to be (24 +/- 1)degrees. Using the same method of analysis we reinterpreted two additional independent sets of published dipolar coupling constants from H-1-NMR spectra of 2,2{\textquoteright}-dithiophene dissolved in Merck Phase IV at room temperature and in 80\% N-(4-ethoxybenzylidene)-4{\textquoteright}-n-butylaniline/20\% O-carbobutoxy-4-oxybenzoic acid ethoxy phenyl ester at 301 K. These additional studies yield the same results for the structure of 2,2{\textquoteright}-dithiophene. We also estimate that in each of the three nematic solvents (61 +/- 3)\% of the solute 2,2{\textquoteright}-dithiophene exists in the s-trans state.},
	keywords = {2, 2{\textquoteright}-BITHIENYL, BARRIER, LIQUID-CRYSTALS, MOLECULES, orientational order, PHASE, SIZE, SOLUTES},
	isbn = {0026-8976},
	url = {<Go to ISI>://A1991GY08500007},
	author = {ter Beek, L. C. and Zimmerman, D. S. and Burnell, E. E.}
}
@article {7133,
	title = {ELUCIDATION OF ELECTRONIC-STRUCTURE BY THE ANALYSIS OF HYPERFINE INTERACTIONS - THE MNH A 7-PI-X7-SIGMA+ (O,O) BAND},
	journal = {Journal of Chemical Physics},
	volume = {95},
	number = {3},
	year = {1991},
	note = {ISI Document Delivery No.: GA106Times Cited: 51Cited Reference Count: 34},
	month = {Aug},
	pages = {1563-1576},
	type = {Article},
	abstract = {{We present a complete analysis of the hyperfine structure of the MnH A 7-PI-X 7-SIGMA+ (0,0) band near 5680 angstrom, studied with sub-Doppler resolution by intermodulated fluorescence spectroscopy. Magnetic hyperfine interactions involving both the Mn-55 (I = 5/2) and H-1 (I = 1/2) nuclear spins are observed as well as Mn-55 electric quadrupole effects. The manganese Fermi contact interaction in the X 7-SIGMA+ state is the dominant contributor to the observed hyperfine splittings; the DELTA-F = 0},
	keywords = {MOLECULES, SPECTROSCOPY, SPECTRUM, STATES, TRANSITION-METAL HYDRIDES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1991GA10600016},
	author = {Varberg, T. D. and Field, R. W. and Merer, A. J.}
}
@article {7110,
	title = {INTERACTION OF HORSE PLASMA GELSOLIN WITH THE HYDROPHOBIC FLUORESCENT-PROBE 2-(N-METHYLANILINO)NAPHTHALENE-6-SULFONIC ACID},
	journal = {Biochemistry International},
	volume = {23},
	number = {5},
	year = {1991},
	note = {ISI Document Delivery No.: FR334Times Cited: 2Cited Reference Count: 15},
	month = {Mar},
	pages = {905-913},
	type = {Article},
	keywords = {2-AMINONAPHTHALENE-6-SULFONATE, actin, BINDING, Electronic spectra, MOLECULES, PROTEIN},
	isbn = {0158-5231},
	url = {<Go to ISI>://A1991FR33400011},
	author = {Silva, B. E. R. and Burtnick, L. D. and Turro, N. J.}
}
@article {6980,
	title = {QUASI-PARTICLE EQUATION FROM THE CONFIGURATION-INTERACTION (CI) WAVE-FUNCTION METHOD},
	journal = {International Journal of Quantum Chemistry},
	volume = {40},
	number = {2},
	year = {1991},
	note = {ISI Document Delivery No.: FX545Times Cited: 7Cited Reference Count: 42},
	month = {Aug},
	pages = {225-242},
	type = {Article},
	abstract = {The Green-function method is a well-known way to reduce the quantum mechanical problem of n electrons moving in the field of clamped nuclei to the problem of solving a one-electron Schrodinger equation (the quasi-particle equation) involving a pseudopotential (the self-energy). This method is widely used in solid-state, low-energy electron-molecule scattering, ionization, and electron attachment theory, and much work has focused on finding accurate self-energy approximations. Unfortunately, the operator nature of the fundamental quantity (Green function) in the usual quasi-particle equation formalism significantly complicates the derivation of self-energy approximations, in turn significantly complicating applications to inelastic scattering and multiconfigurational bound-state problems. For these problems or wherever the operator approach becomes inconvenient, we propose an alternative quasi-particle equation derived wholely within a configuration interaction wave-function formalism and intended to describe the same phenomenology as does the Green function quasi-particle equation. Our derivation refers specifically to electron removal but is readily generalized to electron attachment and scattering. Although the Green function and wave-function quasi-particle equations are different, we emphasize the parallels by rederiving both equations within the equations-of-motion formalism and then producing a wave-function analog of the Green function two-particle-hole Tamm-Dancoff approximation.},
	keywords = {APPROXIMATION, CLOSED-SHELL ATOMS, CORRELATED WAVEFUNCTIONS, ELECTRON PROPAGATOR THEORY, ENERGIES, EXTENSION, IONIZATION-POTENTIALS, KOOPMANS THEOREM, MOLECULES, SCATTERING},
	isbn = {0020-7608},
	url = {<Go to ISI>://A1991FX54500005},
	author = {Casida, M. E. and Chong, D. P.}
}
