@article {2271,
	title = {Behavior of interacting species in vacancy affinity capillary electrophoresis described by mass balance equation},
	journal = {Electrophoresis},
	volume = {29},
	number = {16},
	year = {2008},
	note = {ISI Document Delivery No.: 343MCTimes Cited: 0Cited Reference Count: 42Sun, Ying Fang, Ning Chen, David D. Y.},
	month = {Aug},
	pages = {3333-3341},
	type = {Article},
	abstract = {Vacancy ACE (VACE) is one of the ACE methods, and has been used to study binding interactions between different biomolecules. Thermodynamic binding constants can be estimated with nonlinear regression methods. With a highly efficient computer simulation program (SimDCCE), it is possible to demonstrate the detailed behaviors of each species during the interaction process under different conditions. In this work, thirteen scenarios in four different combinations of migration orders of the free protein, free drug, and complex formed are studied. The detailed interaction process between protein and ligand is discussed and illustrated based on the mass balance equation, also called mass transfer equation. By properly setting the parameters in the simulation model, the influence of different factors during the interaction process can be well understood.},
	keywords = {affinity capillary electrophoresis, binding constant, COMPUTER-SIMULATION, CONSTANTS, DRUG-PROTEIN-BINDING, equation, EXPERIMENTAL VALIDATION, FRONTAL ANALYSIS, HUMAN-SERUM-ALBUMIN, HUMMEL-DREYER, mass balance, method, PERFORMANCE LIQUID-CHROMATOGRAPHY, vacancy affinity capillary electrophoresis, WALL ADSORPTION, ZONE-ELECTROPHORESIS},
	isbn = {0173-0835},
	url = {<Go to ISI>://000258856900008},
	author = {Sun, Y. and Fang, N. and Chen, D. D. Y.}
}
@article {2270,
	title = {Capillary electrophoresis frontal analysis for characterization of alpha(v)beta(3) integrin binding interactions},
	journal = {Analytical Chemistry},
	volume = {80},
	number = {9},
	year = {2008},
	note = {ISI Document Delivery No.: 295JXTimes Cited: 8Cited Reference Count: 33Sun, Ying Cressman, Sonya Fang, Ning Cullis, Pieter R. Chen, David D. Y.},
	month = {May},
	pages = {3105-3111},
	type = {Article},
	abstract = {The specific binding characteristics of alpha(v)beta(3) integrins with an arginine-glycine-aspartic-acid (RGD) containing fluorescently labeled cyclic peptide is investigated with capillary electrophoresis-frontal analysis method. The new algorithm used to calculate the binding constants and binding stoichiometry was derived without the assumptions made in the commonly used Scatchard Plot method, thus enabling the determination of specific binding parameters in the presence of nonspecific binding. The a,6,3 integrin, a membrane protein, was studied in solution, without the need of immobilization or any other kind of modification. An RGD containing fluorescently labeled cyclic pentapeptide is used as the ligand with both specific and nonspecific binding characteristics, and an arginine-alanine-aspartic-acid (RAD) containing peptide is used as the control for nonspecific binding. While a typical specific binding isotherm has a shape of a rectangular hyperbola, a nonspecific binding isotherm is linear in the same ligand concentration region. A 1:2 specific binding stoichiometry was revealed with the second binding having a similar affinity compared to the first binding event.},
	keywords = {ANGIOGENESIS, BEHAVIOR, CONSTANTS, CYCLIC RGD PEPTIDES, DRUG-PROTEIN-BINDING, INTEGRIN ALPHA(V)BETA(3), PRINCIPLES, RECOGNITION, TRANSDUCTION},
	isbn = {0003-2700},
	url = {<Go to ISI>://000255471900011},
	author = {Sun, Y. and Cressman, S. and Fang, N. and Cullis, P. R. and Chen, D. D. Y.}
}
@article {2288,
	title = {Substituent effects on aryltrifluoroborate solvolysis in water: Implications for Suzuki-Miyaura coupling and the design of stable F-18-labeled aryltrifluoroborates for use in PET imaging},
	journal = {Journal of Organic Chemistry},
	volume = {73},
	number = {12},
	year = {2008},
	note = {ISI Document Delivery No.: 313RGTimes Cited: 17Cited Reference Count: 41Ting, Richard Harwig, Curtis W. Lo, Justin Li, Ying Adam, Michael J. Ruth, Thomas J. Perrin, David M.},
	month = {Jun},
	pages = {4662-4670},
	type = {Article},
	abstract = {Whereas electron withdrawing substituents retard the rate of aryltrifluoroborate solvolysis, electron-donating groups enhance it. Herein is presented a Hammett analysis of the solvolytic lability of aryltrifluoroborates where log(k(solv)) values correlate to sigma values with a rho value of approximately -1. This work provides a predictable rubric for tuning the reactivity of boron for several uses including F-18-labeled PET reagents and has mechanistic implications for ArBF3-enhanced ligandless metal-mediated cross coupling reactions with aryltrifluoroborates.},
	keywords = {AMINO-ACIDS, AROMATIC SUBSTITUTION, CHEMISTRY, CHYMOTRYPSIN, CONSTANTS, FLUORIDE, HYDROLYSIS, ORGANOBORON COMPOUNDS, POTASSIUM ARYL, TRIFLUOROMETHYL GROUP},
	isbn = {0022-3263},
	url = {<Go to ISI>://000256757100038},
	author = {Ting, R. and Harwig, C. W. and Lo, J. and Li, Y. and Adam,Michael J. and Ruth, T. J. and Perrin,David M.}
}
@article {2288,
	title = {Substituent effects on aryltrifluoroborate solvolysis in water: Implications for Suzuki-Miyaura coupling and the design of stable F-18-labeled aryltrifluoroborates for use in PET imaging},
	journal = {Journal of Organic Chemistry},
	volume = {73},
	number = {12},
	year = {2008},
	note = {ISI Document Delivery No.: 313RGTimes Cited: 17Cited Reference Count: 41Ting, Richard Harwig, Curtis W. Lo, Justin Li, Ying Adam, Michael J. Ruth, Thomas J. Perrin, David M.},
	month = {Jun},
	pages = {4662-4670},
	type = {Article},
	abstract = {Whereas electron withdrawing substituents retard the rate of aryltrifluoroborate solvolysis, electron-donating groups enhance it. Herein is presented a Hammett analysis of the solvolytic lability of aryltrifluoroborates where log(k(solv)) values correlate to sigma values with a rho value of approximately -1. This work provides a predictable rubric for tuning the reactivity of boron for several uses including F-18-labeled PET reagents and has mechanistic implications for ArBF3-enhanced ligandless metal-mediated cross coupling reactions with aryltrifluoroborates.},
	keywords = {AMINO-ACIDS, AROMATIC SUBSTITUTION, CHEMISTRY, CHYMOTRYPSIN, CONSTANTS, FLUORIDE, HYDROLYSIS, ORGANOBORON COMPOUNDS, POTASSIUM ARYL, TRIFLUOROMETHYL GROUP},
	isbn = {0022-3263},
	url = {<Go to ISI>://000256757100038},
	author = {Ting, R. and Harwig, C. W. and Lo, J. and Li, Y. and Adam,Michael J. and Ruth, T. J. and Perrin,David M.}
}
@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.}
}
@article {1616,
	title = {Rovibrational characterization of X-2 Sigma(+) (BH+)-B-1 by the extrapolation of photoselected high Rydberg series in (BH)-B-11},
	journal = {Journal of Chemical Physics},
	volume = {124},
	number = {14},
	year = {2006},
	note = {ISI Document Delivery No.: 032TDTimes Cited: 4Cited Reference Count: 31},
	month = {Apr},
	pages = {6},
	type = {Article},
	abstract = {Optical-optical-optical triple-resonance spectroscopy of (BH)-B-11 isolates high Rydberg states that form series converging to rotational state specific ionization potentials in the vibrational levels of (BH+)-B-11 from nu(+)=0 through 4. Limits defined by a comprehensive fit of these series to state-detailed thresholds yield rovibrational constants describing the X (2)Sigma(+) state of (BH+)-B-11. The data provide a first determination of the vibrational-rotational interaction parameter alpha(e)=0.4821 cm(-1) and a more accurate estimate of omega(e)=2526.58 cm(-1) together with the higher-order anharmonic terms omega(e)x(e)=61.98 cm(-1) and omega(e)y(e)=-1.989 cm(-1). The deperturbation and global fit of series to state-detailed limits also yield a precise value of the adiabatic ionization potential of (BH)-B-11 of 79 120.3 +/- 0.1 cm(-1), or 9.810 33 +/- 1x10(-5) eV. High precision is afforded here by the use of graphical analysis techniques, narrow-bandwidth laser systems, and an analysis of newly observed, high principal quantum number Rydberg states that conform well with Hund{\textquoteright}s case (d) electron-core coupling limit. (c) 2006 American Institute of Physics.},
	keywords = {ABINITIO CALCULATIONS, ABSORPTION-SPECTRUM, BH, BORON, CONSTANTS, POTENTIAL-ENERGY SURFACES, STATES, SYSTEM, ULTRAVIOLET},
	isbn = {0021-9606},
	url = {<Go to ISI>://000236796700031},
	author = {Viteri, C. R. and Gilkison, A. T. and Rixon, S. J. and Grant, E. R.}
}
@article {820,
	title = {XeAuF},
	journal = {Journal of the American Chemical Society},
	volume = {126},
	number = {51},
	year = {2004},
	note = {ISI Document Delivery No.: 882AITimes Cited: 50Cited Reference Count: 64},
	month = {Dec},
	pages = {17000-17008},
	type = {Article},
	abstract = {XeAuF has been detected and characterized using microwave rotational spectroscopy. It was prepared by laser ablation of Au in the presence of Xe and SF6, and stabilized in a supersonic jet of Ar. The spectrum was measured with a cavity pulsed jet Fourier transform microwave spectrometer, in the frequency range 6-26 GHz. Rotational constants, centrifugal distortion constants, and Xe-131 and 197 Au nuclear quadrupole coupling constants have been evaluated. The molecule is linear, with a short XeAu bond (2.54 Angstrom), and is rigid. The 131 Xe nuclear quadrupole coupling constant (NQCC) is large (-135 MHz). The 197 Au NQCC differs radically from that of uncomplexed AuF. The results are supported by those of ab initio calculations which have given an XeAu dissociation energy similar to100 kj mol(-1), plus Mulliken and natural bond orbital populations, MOLDEN plots of valence orbitals, and an energy density distribution. All evidence is consistent with XeAu covalent bonding in XeAuF.},
	keywords = {AUF, CHEMICAL-BONDS, CONSTANTS, GOLD(I) FLUORIDE, GROUND-STATE, HYPERFINE, MICROWAVE-SPECTRA, MOLECULAR-STRUCTURES, PURE ROTATIONAL SPECTRA, SUBMILLIMETER-WAVE SPECTROSCOPY, XENON COMPLEXES},
	isbn = {0002-7863},
	url = {<Go to ISI>://000225910400057},
	author = {Cooke, S. A. and Gerry, M. C. L.}
}
@article {620,
	title = {Molecular interaction in capillary electrophoresis},
	journal = {Current Opinion in Biotechnology},
	volume = {14},
	number = {1},
	year = {2003},
	note = {ISI Document Delivery No.: 645XTTimes Cited: 37Cited Reference Count: 22},
	month = {Feb},
	pages = {126-130},
	type = {Review},
	abstract = {At the present time, affinity capillary electrophoresis is a well-established method for the measurement of binding constants involving 1:1 interactions. Many recent applications of this technique have illustrated its versatility. If affinity capillary electrophoresis is to be widely applied to the study of all types of interactions it is imperative that we consider that higher order interactions may be present. Applying proper equations or developing new models appropriate to the description of such systems is essential to obtaining reliable binding information.},
	keywords = {ANALYTE MIGRATION BEHAVIOR, BINDING, CONSTANTS, ERROR PROPAGATION, HUMAN SERUM-ALBUMIN, MONTE-CARLO, RANGE, RECTANGULAR HYPERBOLAE, SIMULATION},
	isbn = {0958-1669},
	url = {<Go to ISI>://000181006300018},
	author = {Galbusera, C. and Chen, D. D. Y.}
}
@article {725,
	title = {The pure rotational spectra of the lanthanum monohalides, LaF, LaCl, LaBr, LaI},
	journal = {Journal of Molecular Spectroscopy},
	volume = {218},
	number = {2},
	year = {2003},
	note = {ISI Document Delivery No.: 673YVTimes Cited: 13Cited Reference Count: 51},
	month = {Apr},
	pages = {169-179},
	type = {Article},
	abstract = {Pure rotational spectra have been measured for all the major isotopomers of the lanthanum monohalides, LaF, LaCl, LaBr, and LaI, in their ground and (except for (LaBr)-Br-81) excited vibrational states. The spectra were observed with a cavity pulsed jet Fourier transform microwave spectrometer in the frequency range 5-24 GHz. The molecules were prepared by laser ablation of La metal and allowing the resulting plasma to react with SF6, Cl-2, Br-2, or CH3I precursor in an Ar carrier gas of the pulsed jet. For LaBr this is the first reported spectrum of any kind. Rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants, and nuclear spin-rotation constants have been determined for all the molecules. Accurate equilibrium (r(e)) internuclear distances have given an indication of where the Born-Oppenheimer approximation is beginning to fail. From the centrifugal distortion constants and vibration-rotation (alpha(e)) constants good estimates of the harmonic vibration frequencies and bond dissociation energies have been obtained. The halogen nuclear quadrupole coupling constants indicate the molecules to be highly ionic. (C) 2003 Elsevier Science (USA). All rights reserved.},
	keywords = {CONSTANTS, DOUBLE-RESONANCE, ELECTRONIC-STRUCTURE, HYPERFINE-STRUCTURE, laser spectroscopy, MOLECULAR-BEAM, MONOIODIDE, NUCLEAR-QUADRUPOLE MOMENT, RF, STATES, TRANSFORM MICROWAVE SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://000182609600003},
	author = {Rubinoff, D. S. and Evans, C. J. and Gerry, M. C. L.}
}
@article {384,
	title = {Affinity capillary electrophoresis using a low-concentration additive with the consideration of relative mobilities},
	journal = {Analytical Chemistry},
	volume = {74},
	number = {8},
	year = {2002},
	note = {ISI Document Delivery No.: 541BPTimes Cited: 24Cited Reference Count: 28},
	month = {Apr},
	pages = {1903-1914},
	type = {Article},
	abstract = {Most affinity studies in capillary electrophoresis assume that the analyte concentration is much smaller than the additive concentration so that the migration of the analyte has no effect on the concentration of the additive in the capillary. However, in most medium- to high-affinity interactions, the additive concentration has to be kept rather low to observe the changes in analyte mobility before saturation is reached. In this paper, a mathematical model is developed to describe the migration behavior of the analyte in a system where the complex formed becomes concentrated to levels much greater than the original concentration of the additive due to the differences in the mobilities of the analyte, additive, and complex. The analyte is flurbiprofen, the additive is transthyretin, and the stoichiometry of the reaction between the two is 1:2. This study also provides a new algorithm to determine medium- to high-affinity binding interaction constants by CE.},
	keywords = {BINDING, CONSTANTS, DRUG-PROTEIN, ERROR PROPAGATION, LIGANDS, MONTE-CARLO SIMULATION, RANGE, RECTANGULAR HYPERBOLAE, SURFACE-PLASMON RESONANCE, TRANSTHYRETIN},
	isbn = {0003-2700},
	url = {<Go to ISI>://000174965600022},
	author = {Galbusera, C. and Thachuk, M. and De Lorenzi, E. and Chen, D. D. Y.}
}
@article {397,
	title = {Applications of on-line weak affinity interactions in free solution capillary electrophoresis},
	journal = {Electrophoresis},
	volume = {23},
	number = {6},
	year = {2002},
	note = {ISI Document Delivery No.: 536KNTimes Cited: 26Cited Reference Count: 109},
	month = {Mar},
	pages = {815-822},
	type = {Review},
	abstract = {The impressive selectivity offered by capillary electrophoresis can in some cases be further increased when ligands or additives that engage in weak affinity interactions with one or more of the separated analytes are added to the electrophoresis buffer. This on-line affinity capillary electrophoresis approach is feasible when the migration of complexed molecules is different from the migration of free molecules and when separation conditions are nondenaturing. In this review, we focus on applying weak interactions as tools to enhance the separation of closely related molecules, e.g., drug enantiomers and on using capillary electrophoresis to characterize such interactions quantitatively. We describe the equations for binding isotherms, illustrate how selectivity can be manipulated by varying the additive concentrations, and show how the methods may be used to estimate binding constants. On-line affinity capillary electrophoresis methods are especially valuable for enantiomeric separations and for functional characterization of the contents of biological samples that are only available in minute quantities.},
	keywords = {affinity capillary electrophoresis, ALPHA(1)-ACID, AMYLOID-P COMPONENT, biomolecular interactions, capillary electrophoresis, CHIRAL SEPARATION, CHROMATOGRAPHY, CONSTANTS, ELECTROKINETIC, enantiomer separation, ENANTIOSELECTIVE PROTEIN, FRONTAL ANALYSIS, GLYCOPROTEIN, isotherms, MEASURE BINDING, PARTIAL-FILLING TECHNIQUE, PROTEIN-BINDING, review, separation methods, ZONE-ELECTROPHORESIS},
	isbn = {0173-0835},
	url = {<Go to ISI>://000174699400002},
	author = {Heegaard, N. H. H. and Nissen, M. H. and Chen, D. D. Y.}
}
@article {540,
	title = {The microwave spectrum and structure of KrAgF},
	journal = {Journal of Molecular Structure},
	volume = {612},
	number = {2-3},
	year = {2002},
	note = {ISI Document Delivery No.: 573UATimes Cited: 22Cited Reference Count: 27Sp. Iss. SI},
	month = {Jul},
	pages = {109-116},
	type = {Article},
	abstract = {The microwave spectrum of KrAgF has been assigned between 8-18 GHz, using a cavity pulsed-jet Fourier transform microwave spectrometer. The structure of the molecule has been calculated from the measured rotational constants of four isotopomers. Values for the Kr-Ag and Ag-F bond lengths of similar to2.594 and similar to1.957 Angstrom respectively have been determined. A small centrifugal distortion constant (similar to0.3 kHz) indicates that the molecule is comparatively rigid. The stretching frequency and dissociation energy of the Kr-Ag bond have been subjected to ab initio calculation at the MP2 level, yieling results of similar to113 cm(-1) and similar to32 kJ mol(-1) respectively. A Mulliken orbital population analysis suggests that the Kr-Ag bond is weakly covalent in nature. All parameters are found to be consistent with trends established for ArMX and KrMX species. (C) 2002 Elsevier Science B.V. All rights reserved.},
	keywords = {ab initio calculation, CL, CONSTANTS, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, HYPERFINE, KR, microwave spectrum, STABILITY, structure of KrAgF},
	isbn = {0022-2860},
	url = {<Go to ISI>://000176848500006},
	author = {Walker, N. R. and Reynard, L. M. and Gerry, M. C. L.}
}
@article {5050,
	title = {Fourier transform microwave spectroscopy of the (2)Sigma(+) ground states of YbX (X=F, Cl, Br): Characterization of hyperfine effects and determination of the molecular geometries},
	journal = {Journal of Chemical Physics},
	volume = {115},
	number = {15},
	year = {2001},
	note = {ISI Document Delivery No.: 478ZYTimes Cited: 17Cited Reference Count: 34},
	month = {Oct},
	pages = {6979-6989},
	type = {Article},
	abstract = {The pure rotational spectra of low lying v=0 and 1 vibrational levels of the (2)Sigma (+) ground states of several isotopomers of YbF, YbCl, and YbBr were recorded using a pulsed jet cavity Fourier transform microwave spectrometer. Through least squares fits, parameters describing rotational, fine, and hyperfine effects (such as Fermi-contact, dipole-dipole coupling, and nuclear spin-rotation coupling) are presented. Trends in this halide series show an increasing amount of unpaired spin-density on the halide nucleus with increasing halide atomic number, which is consistent with results obtained in previous studies of the calcium analogs. Effective equilibrium bond lengths for (YbF)-Yb-174 and (YbCl)-Yb-174-Cl-35 have been determined to be 2.016 514(1) Angstrom and 2.488 285(1) Angstrom, respectively. The spectra of the two major bromine isotopomers, (YbBr)-Yb-174-Br-79 and (YbBr)-Yb-174-Br-81, were studied only in the v=0 level, and the derived values of r(0) are 2.647 364 5(2) Angstrom and 2.647 347 6(2) Angstrom, respectively. The uncertainties in the equilibrium bond lengths of YbF and YbCl are discussed in terms of the measurement accuracies of the spectra and of the Born-Oppenheimer approximation. (C) 2001 American Institute of Physics.},
	keywords = {BEAM, CONSTANTS, laser spectroscopy, MONOBROMIDE, MONOFLUORIDE, PURE ROTATIONAL SPECTRUM, RF DOUBLE-RESONANCE, SPIN-ROTATION, TRANSITION, X(2)SIGMA(+) STATE},
	isbn = {0021-9606},
	url = {<Go to ISI>://000171380500024},
	author = {Dickinson, C. S. and Coxon, J. A. and Walker, N. R. and Gerry, M. C. L.}
}
@article {5062,
	title = {Pure rotational spectrum and structure of platinum monocarbonyl, PtCO},
	journal = {Journal of Physical Chemistry A},
	volume = {105},
	number = {42},
	year = {2001},
	note = {ISI Document Delivery No.: 486EGTimes Cited: 20Cited Reference Count: 43},
	month = {Oct},
	pages = {9659-9663},
	type = {Article},
	abstract = {The pure rotational spectrum of platinum monocarbonyl, PtCO, has been measured between 6500 and 20000 MHz, using a cavity pulsed jet Fourier transform microwave spectrometer. The molecules were prepared by laser ablation of Pt in the presence of CO contained in the Ar backing gas of the jet. Spectra of nine isotopic species have been measured and have been used to determine the molecular geometry. The centrifugal distortion constants agree well with those calculated from a literature force field. The Pt-195 nuclear spin-rotation constant has been used to estimate the Pt-195 shielding and its span.},
	keywords = {ATOMS, CO, CONSTANTS, DENSITY-FUNCTIONAL CALCULATIONS, INFRARED-SPECTRA, M(CO)(X), METAL-CARBONYL MOLECULES, MICROWAVE-SPECTRA, PD, SOLID NEON},
	isbn = {1089-5639},
	url = {<Go to ISI>://000171805000006},
	author = {Evans, C. J. and Gerry, M. C. L.}
}
@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 {4473,
	title = {Hexakis(carbonyl)iron(II) undecafluorodiantimonate(V), [Fe(CO)(6)][Sb2F11](2), and -hexafluoroantimonate(V), [Fe(CO)(6)][SbF6](2), their syntheses, and spectroscopic and structural characterization by single crystal X-ray diffraction and normal coordinate},
	journal = {Journal of the American Chemical Society},
	volume = {121},
	number = {31},
	year = {1999},
	note = {ISI Document Delivery No.: 227UKTimes Cited: 32Cited Reference Count: 109},
	month = {Aug},
	pages = {7188-7200},
	type = {Review},
	abstract = {Hexakis/carbonyl iron(LI) undecafluorodiantimonate(V), [Fe(CO)(6)][Sb2F11](2) is conveniently prepared by the oxidative carbonylation of Fe(CO)(5) with XeF2 as external oxidizer in the conjugate Br phi nsted-Lewis superacid HF-SbF5. The colorless compound crystallizes from the reaction medium in high purity. The molecular structure is obtained by single-crystal X-ray diffraction. The cation is a regular octahedron, while the vertex-shared di-octahedral [Sb2F11](-) anion is distorted from D-4h symmetry by bending and rotational processes, due to significant interionic interactions, primarily of the FC type. Washing of [Fe(CO)(6)][Sb2F11](2) with anhydrous HF results in an unusual elution of SbF5 and the quantitative conversion to hexakis(carbonyl)iron(II) hexafluoroantimonate;(V) [Fe(CO)(6)][SbF6](2) The molecular structure of the salt shows octahedral ions with slight tetragonal distortions for the cation (elongation) and the anion (comprsssion). Both salts are thermally stable up to 150 degrees C, The averaged bond distances and the vibrational wavenumbers of [Fe(CO)(6)](2+) are nearly identical in both compounds. The [Fe(CO)(6)](2+) cation, the first and so far only isolated and structurally characterized dipositive, superelectrophilic carbonyl cation formed by a 3d-metal, is further characterized by a normal coordinate analysis (NCA). The obtained force constants are compared to those of the isoelectronic molecule Cr(CO)6. Changes in pi-back-bonding affect the F-CO/CO and F-CO/MC interaction force constants more strongly than the stretching force constants F-CO and F-MC All 13 fundamentals of [Fe(CO)(6)](2+) are detected and assigned with the help of the data obtained from the normal coordinate analysis and density functional calculations published previously. The electronic ground state (1)A(1g), of the [Fe(CO)(6)](2+) cation is established by magnetic susceptibility measurements of polycrystalline [Fe(CO)(6)][SbF6](2) and [Fe(CO)(6)][Sb2F11](2) between and 300 K. The magnetic impurity formed during synthesis is identified as Fe[SbF6](2) which has iron(II) in high spin (T-5(2g)) ground state. Consistent with a diamagnetic ground state are the single line in the Fe-57 Mossbauer spectrum (i.s. = -0.003(8) mm s(-1) relative to alpha-Fe), obtained on polycrystalline samples and the single sharp line in the C-13 NMR spectrum in DF solution at 178 ppm with J (Fe-57-C-13) of 19.2 Hz.},
	keywords = {C-13, COMPLEXES, CONSTANTS, IRON PENTACARBONYL, MAS-NMR-SPECTRA, METAL-CARBONYL CATIONS, MO, MOLECULAR-STRUCTURE, MONOXIDE, VIBRATIONAL-SPECTRA},
	isbn = {0002-7863},
	url = {<Go to ISI>://000082098200003},
	author = {Bernhardt, E. and Bley, B. and Wartchow, R. and Willner, H. and Bill, E. and Kuhn, P. and Sham, I. H. T. and Bodenbinder, M. and Brochler, R. and Aubke, F.}
}
@article {4565,
	title = {Kinetic isotope effect in the gas-phase reaction of muonium with molecular oxygen},
	journal = {Journal of Physical Chemistry A},
	volume = {103},
	number = {13},
	year = {1999},
	note = {ISI Document Delivery No.: 184KQTimes Cited: 13Cited Reference Count: 101},
	month = {Apr},
	pages = {2076-2087},
	type = {Review},
	abstract = {The rate constant of the gas-phase addition reaction of the light hydrogen isotope muonium to molecular oxygen, Mn + O-2 {\textendash}> MuO(2), was measured over a range of temperatures from 115 to 463 K at a pressure of 2 bar and from 16 to 301 bar at room temperature, using N-2 as the moderator gas. The reaction remains in the termolecular regime over the entire pressure range. At room temperature, the average low-pressure limiting rate constant is k(ch)(0)(Mu) = (8.0 +/- 2.1) x 10(-33) cm(6) s(-1), a factor of almost 7 below the corresponding rate constant for the H + O-2 addition reaction, k(ch)(0)(H). In contrast to k(ch)(0)(H), which exhibits a clear negative temperature dependence, k(ch)(0)(MU) is essentially temperature independent. At room temperature, the kinetic isotope effect (KIE) is strongly pressure (density) dependent and is reversed at pressures near 300 bar. The kinetics are analyzed based on the statistical adiabatic channel model of Tree using a Morse potential, which works well in reproducing the overall KIE. The major factors governing the isotope effect are differences in the moment of inertia and density of vibrational states of the addition complex.},
	keywords = {ABSOLUTE RATE, CHARACTERIZATION, COLLISION RATE CONSTANTS, CONSTANTS, ELECTRON-SPIN-EXCHANGE, LOW-PRESSURES, POTENTIAL-ENERGY SURFACE, RATE COEFFICIENTS, THEORETICAL, THERMAL UNIMOLECULAR REACTIONS, TRAJECTORY CALCULATIONS, TRANSITION-STATE THEORY},
	isbn = {1089-5639},
	url = {<Go to ISI>://000079611700020},
	author = {Himmer, U. and Dilger, H. and Roduner, E. and Pan, J. J. and Arseneau, D. J. and Fleming, Donald G. and Senba, M.}
}
@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 {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 {3995,
	title = {Fourier-transform microwave spectroscopy of InF, InCl, and InBr, prepared using laser ablation},
	journal = {Journal of the Chemical Society-Faraday Transactions},
	volume = {93},
	number = {6},
	year = {1997},
	note = {ISI Document Delivery No.: WQ180Times Cited: 10Cited Reference Count: 43},
	month = {Mar},
	pages = {1053-1059},
	type = {Article},
	abstract = {High-resolution rotational spectra of InF, InCl, and InBr have been measured with a pulsed jet cavity Fourier-transform microwave spectrometer. Samples were prepared by vaporizing In with a pulsed Nd:YAG laser, and reacting the vapour with a precursor gas entrained in the Ne backing gas of the jet. Precise rotational and nuclear quadrupole coupling constants have been obtained for all these molecules, along with the first nuclear spin-rotation constants of InCl and InBr. The hyperfine coupling constants are discussed in terms of the electronic structures of the molecules.},
	keywords = {CONSTANTS, MONOFLUORIDE, PARAMETERS, PURE ROTATIONAL SPECTRUM, SPECTROMETER, STATES},
	isbn = {0956-5000},
	url = {<Go to ISI>://A1997WQ18000005},
	author = {Hensel, K. D. and Gerry, M. C. L.}
}
@article {3914,
	title = {Microwave spectrum and geometry of cyanogen N-oxide, NCCNO},
	journal = {Journal of Molecular Spectroscopy},
	volume = {181},
	number = {2},
	year = {1997},
	note = {ISI Document Delivery No.: WH318Times Cited: 22Cited Reference Count: 32},
	month = {Feb},
	pages = {316-322},
	type = {Article},
	abstract = {The microwave spectrum of cyanogen N-oxide, NCCNO, has been investigated in the frequency region between 4 and 23 GHz, using a pulsed jet Fourier transform microwave spectrometer. The spectrum is that of a linear molecule. Transitions of five isotopomers have been analyzed, and r(0), r(s), and r(I,e), geometries have been determined. The geometry and the N-14 nuclear quadrupole coupling constants have been used to compare NCCNO to similar molecules. Though the present data indicate strongly that the molecule is truly linear, they are insufficient to rule out quasi-linear behavior completely. (C) 1997 Academic Press.},
	keywords = {CONSTANTS, GROUND-STATE, MILLIMETER-WAVE, MOLECULE, NCNCO, PARAMETERS, ROTATIONAL SPECTRA, SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1997WH31800008},
	author = {Brupbacher, T. and Bohn, R. K. and Jager, W. and Gerry, M. C. L. and Pasinszki, T. and Westwood, N. P. C.}
}
@article {3911,
	title = {Prediction of the migration behavior of analytes in capillary electrophoresis based on three fundamental parameters},
	journal = {Journal of Chromatography A},
	volume = {781},
	number = {1-2},
	year = {1997},
	note = {ISI Document Delivery No.: YC198Times Cited: 11Cited Reference Count: 309th International Symposium on High Performance Capillary Electrophoresis and Related Microscale TechniquesJAN 26-30, 1997ORLANDO, FL},
	month = {Sep},
	pages = {23-34},
	type = {Proceedings Paper},
	abstract = {The prediction of analyte migration behavior in capillary electrophoresis (CE) is essential for rapid method development. The dynamic complexation model, based on 1:1 interactions, was used to accurately predict the apparent electrophoretic mobilities and the migration times of a group of deoxyribonucleotides (dNPs) at various concentrations of beta-cyclodextrin (beta-CD). The electrophoretic mobility of the analyte, the electrophoretic mobility of the analyte-additive complex and the equilibrium constant are the three fundamental parameters required to determine the mobility of an analyte. The apparent migration time of the analyte can be predicted once the electroosmotic mobility and relative viscosity of the solution are known. Optimum separation conditions can be determined based on these parameters. Excellent agreement between observed analyte migration behavior and predicted values was demonstrated, with relative errors being often less than 1\%. The theory was tested repeatedly under various conditions in order to assess its predictive capabilities and limitations. Analysis by molecular modelling, in conjunction with calculated electrophoretic parameters and equilibrium constants, provided deeper insight into the probable mechanisms of the separation process at the molecular level. (C) 1997 Elsevier Science B.V.},
	keywords = {AFFINITY, BETA-CYCLODEXTRIN, BINDING, CHIRAL SEPARATION, CONSTANTS, deoxyribonucleotides, ELECTROKINETIC CHROMATOGRAPHY, ENANTIOMERS, migration behaviour, migration time prediction, MODEL, OPTIMIZATION, SELECTORS, TIOCONAZOLE},
	isbn = {0021-9673},
	url = {<Go to ISI>://A1997YC19800005},
	author = {BritzMcKibbin, P. and Chen, D. D. Y.}
}
@article {3866,
	title = {Superacid anions: Crystal and molecular structures of oxonium undecafluorodiantimonate(V), [H3O][Sb2F11], cesium fluorosulfate, CsSO3F, cesium hydrogen bis(fluorosulfate), Cs[H(SO3F)(2)], cesium tetrakis(fluorosulfato)aurate(III), Cs[Au(SO3F)(4)], cesium},
	journal = {Inorganic Chemistry},
	volume = {35},
	number = {21},
	year = {1996},
	note = {ISI Document Delivery No.: VL611Times Cited: 31Cited Reference Count: 90},
	month = {Oct},
	pages = {6113-6130},
	type = {Article},
	abstract = {{In order to understand the reasons for the low nucleophilicity of superacid anions, a systematic, comparative study of six superacid anions by single-crystal X-ray diffraction is undertaken. From magic acid, HSO3F-SbF5, surprisingly, single crystals of oxonium undecafluorodiantimonate(V), [H3O][Sb2F11], 1, are obtained. In the remaining five salts the cesium ion, Cs+, is used as the countercation. Both CsSO3F, 2, and its solvate Cs[H(SO3F)(2)], 3, are derived from the Bronsted superacid HSO3F. The conjugate noble metal superacid systems HSO3F-Au(SO3F)(3) and HSO3F-Pt(SO3F)(4) provide cesium tetrakis(fluorosulfato)aurate(III) Cs[Au(SO3F)(4)], 4, and cesium hexakis (fluorosulfato)platinate(IV) Cs-2[Pt(SO3F)(6)], 5. Cesium hexakis (fluorosulfato)antimonate(V) Cs[Sb(SO3F)(6)], 6, whose synthesis is described here in detail, provides evidence for the possible existence of a new conjugate superacid system, HSO3F-Sb(SO3F)(5). Crystals of [H3O][Sb2F11] (1, H3F11OSb2) are orthorhombic},
	keywords = {ACIDS, BEHAVIOR, CATIONS, CONSTANTS, DERIVATIVES, FLUORIDE, FLUOROSULFATE, GOLD(III), TRIS(FLUOROSULFATE), VIBRATIONAL-SPECTRA, WEAKLY COORDINATING ANIONS},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1996VL61100024},
	author = {Zhang, D. L. and Rettig, S. J. and Trotter, J. and Aubke, F.}
}
@article {3866,
	title = {Superacid anions: Crystal and molecular structures of oxonium undecafluorodiantimonate(V), [H3O][Sb2F11], cesium fluorosulfate, CsSO3F, cesium hydrogen bis(fluorosulfate), Cs[H(SO3F)(2)], cesium tetrakis(fluorosulfato)aurate(III), Cs[Au(SO3F)(4)], cesium},
	journal = {Inorganic Chemistry},
	volume = {35},
	number = {21},
	year = {1996},
	note = {ISI Document Delivery No.: VL611Times Cited: 31Cited Reference Count: 90},
	month = {Oct},
	pages = {6113-6130},
	type = {Article},
	abstract = {{In order to understand the reasons for the low nucleophilicity of superacid anions, a systematic, comparative study of six superacid anions by single-crystal X-ray diffraction is undertaken. From magic acid, HSO3F-SbF5, surprisingly, single crystals of oxonium undecafluorodiantimonate(V), [H3O][Sb2F11], 1, are obtained. In the remaining five salts the cesium ion, Cs+, is used as the countercation. Both CsSO3F, 2, and its solvate Cs[H(SO3F)(2)], 3, are derived from the Bronsted superacid HSO3F. The conjugate noble metal superacid systems HSO3F-Au(SO3F)(3) and HSO3F-Pt(SO3F)(4) provide cesium tetrakis(fluorosulfato)aurate(III) Cs[Au(SO3F)(4)], 4, and cesium hexakis (fluorosulfato)platinate(IV) Cs-2[Pt(SO3F)(6)], 5. Cesium hexakis (fluorosulfato)antimonate(V) Cs[Sb(SO3F)(6)], 6, whose synthesis is described here in detail, provides evidence for the possible existence of a new conjugate superacid system, HSO3F-Sb(SO3F)(5). Crystals of [H3O][Sb2F11] (1, H3F11OSb2) are orthorhombic},
	keywords = {ACIDS, BEHAVIOR, CATIONS, CONSTANTS, DERIVATIVES, FLUORIDE, FLUOROSULFATE, GOLD(III), TRIS(FLUOROSULFATE), VIBRATIONAL-SPECTRA, WEAKLY COORDINATING ANIONS},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1996VL61100024},
	author = {Zhang, D. L. and Rettig, S. J. and Trotter, J. and Aubke, F.}
}
@article {3611,
	title = {Syntheses and vibrational and C-13 MAS-NMR spectra of bis(carbonyl)mercury(II) undecafluorodiantimonate(V) ([Hg(CO)(2)][Sb2F11](2)) and of bis(carbonyl) dimercury(I) undecafluorodiantimonate ([Hg-2(CO)(2)][Sb2F11](2)) and the molecular structure of [Hg(CO},
	journal = {Inorganic Chemistry},
	volume = {35},
	number = {1},
	year = {1996},
	note = {ISI Document Delivery No.: TP072Times Cited: 53Cited Reference Count: 96},
	month = {Jan},
	pages = {82-92},
	type = {Article},
	abstract = {The synthesis of bis(carbonyl)mercury(II) undecafluorodiantimonate(V), [Hg(CO)(2)][Sb2F11](2), and that of the corresponding mercury(I) salt [Hg-2(CO)(2)][Sb2F11](2) are accomplished by the solvolyses of Hg(SO3F)(2) or of Hg2F2, treated with fluorosulfuric acid, HSO3F, in liquid antimony(V) fluoride at 80 or 60 degrees C, respectively, in an atmosphere of CO (500-800 mbar). The resulting white solids are the first examples of metal carbonyl derivatives formed by a post-transition element. Both salts are characterized by FT-IR, FT-Raman, and C-13-MAS-NMR spectroscopy. For [Hg(CO)(2)][Sb2F11], unprecedentedly high CO stretching frequencies (<(nu)over bar>(av) = 2279.5 cm(-1)) and stretching force constant (f(r) = 21.0 +/- 0.1) x 10(2) Nm(-1)) are obtained. Equally unprecedented is the (1)J(C-13-Hg-199) value of 5219 +/- 5 Hz observed in the C-13 MAS-NMR spectrum of the C-13 labeled isotopomers at delta = 168.8 +/- 0.1 ppm. The corresponding values (<(nu)over bar>(av) = 2247 cm(-1), f(r) = (20.4 +/- 0.1) x 10(2) Nm(-1), (1)J(C-13-Hg-199) = 3350 +/- 50 Hz and (2)J(C-13-Hg-199) 850 +/- 50 Hz) are found for [Hg-2(CO)(2)][Sb2F11](2), which has lower thermal stability (decomposition point in a sealed tube is 140 degrees C vs 160 degrees C for the Hg(II) compound) and a decomposition pressure of 8 Torr at 20 degrees C. The mercury(I) salt is sensitive toward oxidation to [Hg(CO)(2)][Sb2F11](2) during synthesis. Both linear cations (point group D infinity h) are excellent examples of nonclassical (sigma-only) metal-CO bonding. Crystal data for [Hg(CO)(2)][Sb2F11](2): monoclinic, space group P2(1)/n; Z = 2; a = 7.607(2) Angstrom; b = 14.001(3) Angstrom; c = 9.730(2) Angstrom; beta = 111.05(2)degrees; V = 957.1 Angstrom(3); T = 195 K; R(F) = 0.035 for 1983 data (I-0 greater than or equal to 2.5 sigma(I-0)) and 143 variables. The Hg atom lies on a crystallographic inversion center. The Hg-C-O angle is 177.7(7)degrees. The length of the mercury-carbon bond is 2.083(10) Angstrom and of the C-O bond 1.104(12) Angstrom respectively. The structure is stabilized in the solid state by a number of significant secondary interionic Hg{\textendash}-F and C{\textendash}-F contacts.},
	keywords = {ACIDS, BOND, CARBON-MONOXIDE, CATIONS, CONSTANTS, CRYSTAL-STRUCTURES},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1996TP07200016},
	author = {Bodenbinder, M. and Balzerjollenbeck, G. and Willner, H. and Batchelor, R. J. and Einstein, F. W. B. and Wang, C. and Aubke, F.}
}
@article {3837,
	title = {Theory of muon spin relaxation of gaseous C(2)H(4)Mu},
	journal = {Physical Review A},
	volume = {54},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: VX714Times Cited: 5Cited Reference Count: 32},
	month = {Dec},
	pages = {4815-4829},
	type = {Article},
	abstract = {A theoretical study of the muon spin relaxation of the gaseous muonated ethyl radical C(2)H(4)Mu is expanded in this paper to include both longitudinal and transverse signals. This study is based upon an operator expansion of the spin-density operator for the radical with its time dependence described by the linearized quantum Boltzmann equation. Relaxation is due to collisions which reorient the radical{\textquoteright}s rotational angular momentum while effects on the muon{\textquoteright}s spin are due to couplings between the muon{\textquoteright}s spin, the radical{\textquoteright}s free-electron spin, and the radical{\textquoteright}s rotational angular momentum. The coefficients of the radical{\textquoteright}s spin Hamiltonian and the collisional lifetimes (cross sections) are used as fitting parameters to describe the transverse signals. A fit to the transverse data by itself and a global fit to both the transverse and longitudinal data are obtained with good accuracy.},
	keywords = {CHARGE-EXCHANGE, CONSTANTS, FREE-RADICALS, GAS-PHASE, IRREDUCIBLE CARTESIAN TENSORS, KINETIC-EQUATIONS, PRESSURE-DEPENDENCE, RESONANCE},
	isbn = {1050-2947},
	url = {<Go to ISI>://A1996VX71400033},
	author = {Turner, R. E. and Snider, R. F.}
}
@article {3572,
	title = {ROTATIONAL SPECTRA OF THE MIXED RARE-GAS DIMERS NE-KR AND AR-KR},
	journal = {Journal of Chemical Physics},
	volume = {103},
	number = {8},
	year = {1995},
	note = {ISI Document Delivery No.: RP715Times Cited: 29Cited Reference Count: 40},
	month = {Aug},
	pages = {2827-2833},
	type = {Article},
	abstract = {Pure rotational spectra of several isotopomeric species of the rare gas dimers Ne-Kr and Ar-Kr have been measured using a pulsed jet cavity microwave Fourier transform spectrometer. Equilibrium internuclear distances have been evaluated by taking advantage of the isotopic data, for both these dimers and three Xe-containing dimers, whose spectra were reported earlier [Jager et al., J. Chem. Phys. 99, 919(1993)]. The dipole moments have been estimated using the {\textquoteright}{\textquoteright}pi/2-pulse{\textquoteright}{\textquoteright} excitation condition. Kr-83 nuclear quadrupole hyperfine structure has been observed in some rotational transitions of Ne-20-Kr-83 and of Ar-Kr-83, and the corresponding quadrupole coupling constants have been derived. (C) 1995 American Institute of Physics.},
	keywords = {CONSTANTS, DEPENDENCE, DIATOMIC-MOLECULES, DUNHAM COEFFICIENTS, EXCITED-STATES, FABRY-PEROT CAVITY, ISOTOPE, POTENTIALS, TRANSFORM MICROWAVE SPECTROSCOPY, ULTRAVIOLET-LASER SPECTROSCOPY, XE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995RP71500006},
	author = {Xu, Y. J. and Jager, W. and Djauhari, J. and Gerry, M. C. L.}
}
@article {3138,
	title = {SPIN RELAXATION OF MUONATED RADICALS IN THE GAS-PHASE},
	journal = {Hyperfine Interactions},
	volume = {87},
	number = {1-4},
	year = {1994},
	note = {ISI Document Delivery No.: PA118Times Cited: 19Cited Reference Count: 236th International Conference on Muon Spin Rotation/Relaxation/ResonanceMAY 31-JUN 11, 1993MAUI, HI},
	pages = {865-870},
	type = {Proceedings Paper},
	abstract = {We report on recent results obtained for longitudinal field (T1) spin relaxation of the muonium-substituted ({\textquoteright}{\textquoteright}muonated{\textquoteright}{\textquoteright}) free radicals MuCO, MuC2F4, MuC2H3F, and MuC4H8 (t-butyl), comparing with results reported earlier for MuC2H4 (and MuC2D4). Some comparison with transverse field (T2) data is also given. These data are fit to a phenomenological model based on NMR theory of spin relaxation in gases. The parameters of these fits are presented and discussed.},
	keywords = {CONSTANTS, EXCHANGE, muonium},
	isbn = {0304-3843},
	url = {<Go to ISI>://A1994PA11800006},
	author = {Pan, J. J. and Fleming, Donald G. and Senba, M. and Arseneau, D. J. and Snooks, R. and Baer, S. and Shelley, M. and Percival, P. W. and Brodovitch, J. C. and Addisonjones, B. and Wlodek, S. and Cox, S. F. J.}
}
@article {3183,
	title = {THEORY OF MUON SPIN RELAXATION OF SIMPLE GASEOUS FREE-RADICALS},
	journal = {Physical Review A},
	volume = {50},
	number = {6},
	year = {1994},
	note = {ISI Document Delivery No.: PX179Times Cited: 9Cited Reference Count: 30Part A},
	month = {Dec},
	pages = {4743-4754},
	type = {Article},
	keywords = {CHARGE-EXCHANGE, CONSTANTS, GAS-PHASE, IRREDUCIBLE CARTESIAN TENSORS, KINETIC-EQUATIONS, PRESSURE-DEPENDENCE},
	isbn = {1050-2947},
	url = {<Go to ISI>://A1994PX17900035},
	author = {Turner, R. E. and Snider, R. F.}
}
@article {2821,
	title = {THE CL NUCLEAR-QUADRUPOLE COUPLING TENSOR OF DICHLOROSILANE, SIH2CL2},
	journal = {Journal of Molecular Spectroscopy},
	volume = {158},
	number = {1},
	year = {1993},
	note = {ISI Document Delivery No.: KQ338Times Cited: 4Cited Reference Count: 34},
	month = {Mar},
	pages = {131-139},
	type = {Article},
	keywords = {CHLOROTRIFLUOROSILANE, CONSTANTS, DIPOLE-MOMENT, HYPERFINE-STRUCTURE, IODOTRIFLUOROSILANE, METHYLTRICHLOROSILANE, MICROWAVE-SPECTRUM, MILLIMETER-WAVE SPECTRUM, MOLECULAR-STRUCTURES, TRICHLOROSILANE},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1993KQ33800013},
	author = {Hensel, K. D. and Jager, W. and Gerry, M. C. L. and Merke, I.}
}
@article {2882,
	title = {THE MICROWAVE ROTATIONAL SPECTRUM OF THE AR-CO DIMER},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {12},
	year = {1993},
	note = {ISI Document Delivery No.: LG101Times Cited: 59Cited Reference Count: 28},
	month = {Jun},
	pages = {9399-9404},
	type = {Article},
	abstract = {Pure rotational spectra of four different isotopomers of the dimer Ar-CO have been investigated between 8 and 18 GHz using a pulsed beam cavity Fourier transform spectrometer. The spectra confirm that the complex is a prolate near-symmetric rotor with an essentially T-shaped structure, and that it undergoes large amplitude zero-point motion. It is shown that on the average the argon is closer to the oxygen than to the carbon. The transitions measured obey a-type selection rules with DELTAJ = + 1, DELTAK(a) = 0, and DELTAK(c) = + 1. For Ar-40-(CO)-C-13-O-16, transitions have been observed for K(a) = 0 and 1 with lower state J values of 1, 2, and 3. For Ar-40-(CO)-C-13-O-16, and Ar-40-(CO)-C-13-O-18, a similar series was measured, but only for Ka = 0. For Ar-40-(CO)-C-13-O-17, the O-17 quadrupole hyperfine pattern was resolved in the rotational transition J(KaKc) = 2(02)-1(01). Determinations have been made for rotational and centrifugal distortion constants, as well as for the 170 quadrupole coupling constant chi(aa). Effective values have been obtained for the length of the line from the center of mass of the CO subunit to the argon nucleus, and for the angle between this line and the CO bond.},
	keywords = {CARBON-MONOXIDE, CONSTANTS, DIPOLE-MOMENT, INFRARED-SPECTRUM, MOLECULAR-BEAM, PARAMETERS, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LG10100019},
	author = {Ogata, T. and Jager, W. and Ozier, I. and Gerry, M. C. L.}
}
@article {2835,
	title = {MICROWAVE SPECTROSCOPIC INVESTIGATION OF THE WEAKLY BOUND DIMER CARBON-MONOXIDE CHLORINE, OCCL2},
	journal = {Journal of Physical Chemistry},
	volume = {97},
	number = {15},
	year = {1993},
	note = {ISI Document Delivery No.: KX596Times Cited: 27Cited Reference Count: 27},
	month = {Apr},
	pages = {3685-3689},
	type = {Article},
	abstract = {The rotational spectrum of the van der Waals complex OCCl2 has been observed in the frequency range 5-12 GHz using a cavity-pulsed microwave Fourier transform spectrometer. The isotopomers investigated were (OCCl2)-Cl-35, (OCClCl)-Cl-37-Cl-35, (OCClCl)-Cl-35-Cl-37, (OCCl2)-C-13-Cl-35, (OCClCl)-C-13-Cl-37-Cl-35, (OCClCl)-C-13-Cl-35-Cl-37, and (OCCl2)-O-18-C-13-Cl-35. It is established that the complex is linear in the ground vibrational state, and a complete substitution (r(s)) structure has been obtained. The nuclear quadrupole hyperfine structures due to the Cl-35 and Cl-37 nuclei have been resolved, yielding the corresponding nuclear quadrupole coupling constants. The differences in these constants between the inner and outer Cl nuclei, along with the derived geometry and the relatively low centrifugal distortion constants, are consistent with a picture of a rather rigid complex with a significant charge redistribution in the Cl2 monomer on complexation with CO.},
	keywords = {AR, COMPLEXES, CONSTANTS, HF, SIH3NCO, SILYL ISOCYANATE, SPECTRUM},
	isbn = {0022-3654},
	url = {<Go to ISI>://A1993KX59600009},
	author = {Jager, W. and Xu, Y. J. and Gerry, M. C. L.}
}
@article {2933,
	title = {THE MICROWAVE-SPECTRUM, STRUCTURE, AND HARMONIC FORCE-FIELD OF THE VANDERWAALS TRIMER AR2-OCS},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {4},
	year = {1993},
	note = {ISI Document Delivery No.: KP938Times Cited: 25Cited Reference Count: 28},
	month = {Feb},
	pages = {2735-2741},
	type = {Article},
	abstract = {The microwave rotational spectra of the van der Waals trimers Ar2-OCS, (Ar2-OCS)-S-34, and (Ar2-OCS)-18 have been observed between 7.0 and 18.0 GHz using pulsed molecular beam microwave Fourier transform (MWFT) spectroscopy. Sixty-five transitions, both a and c type, have been assigned for Ar2-OCS, as well as 37 transitions and 19 transitions for (Ar2-OCS)-S-34 and (Ar2-COS)-O-18 respectively. The rotational constants and quartic centrifugal distortion constants have been determined. The trimer has been found to be a distorted tetrahedrally shaped highly asymmetric top (K= approximately 0.377) with the OCS subunit lying in the C(s) symmetry plane. An effective ground state structure has been determined. The Ar-Ar distance and the two {\textquoteright}{\textquoteright}Ar-center of mass of OCS{\textquoteright}{\textquoteright} distances are slightly longer than those in the corresponding dimers Ar2 and Ar-OCS, respectively. A harmonic force field analysis has been performed on the basis of the centrifugal distortion constants, to predict the van der Waals force constants and the corresponding vibrational frequencies. The Ar-Ar stretch force constant of the trimer is 0.008 42 mdyn angstrom-1 which compares favorably with 0.0078 mdyn angstrom-1 reported for the free dimer Ar2. A comparison of the geometry and spectroscopic properties of Ar2-OCS with those of Ar2 and of the Ar2-HX (X = F, Cl, CN) trimers is given.},
	keywords = {AR-HCN, AR2HCL, ARHCL, CLUSTER, CONSTANTS, laser spectroscopy, ROTATIONAL SPECTRA},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993KP93800024},
	author = {Xu, Y. J. and Gerry, M. C. L. and Connelly, J. P. and Howard, B. J.}
}
@article {2834,
	title = {PURE ROTATIONAL SPECTRA OF THE MIXED RARE-GAS VAN-DER-WAALS COMPLEXES NE-XE, AR-XE, AND KR-XE},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {2},
	year = {1993},
	note = {ISI Document Delivery No.: LM894Times Cited: 48Cited Reference Count: 50},
	month = {Jul},
	pages = {919-927},
	type = {Article},
	abstract = {Pure rotational transitions in the vibrational ground states of various isotopomers of the heteronuclear rare gas dimers Ne-Xe, Ar-Xe, and Kr-Xe have been measured using a pulsed molecular beam cavity microwave Fourier transform spectrometer. Rotational and centrifugal distortion constants have been obtained, and have yielded estimates of the lengths of the van der Waals bonds and of their harmonic vibration frequencies. Effects due to nuclear quadrupole coupling have been observed in Xe-131-containing complexes and have yielded the corresponding nuclear quadrupole coupling constants. The electric molecular dipole moments of the complexes have been estimated from the excitation pulse lengths, optimized for maximum signal strength (pi/2 condition).},
	keywords = {ARGON, CONSTANTS, curve, DIPOLE-MOMENTS, EXCITED-STATES, INTERATOMIC POTENTIALS, PAIRS, SPECTROMETER, TRANSFORM MICROWAVE SPECTROSCOPY, ULTRAVIOLET-LASER SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LM89400017},
	author = {Jager, W. and Xu, Y. J. and Gerry, M. C. L.}
}
@article {2832,
	title = {THE SYNTHESES AND VIBRATIONAL-SPECTRA OF TETRAKIS(CARBONYL) PALLADIUM(II) AND PLATINUM(II) UNDECAFLUORODIANTIMONATE(V), [PD(CO)4][SB2F11]2, AND [PT(CO)4][SB2F11]2},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {71},
	number = {9},
	year = {1993},
	note = {ISI Document Delivery No.: MC957Times Cited: 54Cited Reference Count: 49},
	month = {Sep},
	pages = {1532-1536},
	type = {Note},
	abstract = {{The reductive carbonylation of either platinum(IV) fluorosulfate, Pt(SO3F)4, or palladium(III) fluorosulfate, Pd(SO3F)3, either in solution of fluorosulfuric acid, HSO3F, or in the solid state with CO at pressures of 0.5 to 2 atmospheres and at 25-degrees-C, affords in high yield complexes of the type M(CO)2(SO3F)2},
	keywords = {ACIDS, CHEMISTRY, COMPLEXES, CONSTANTS, METAL-CARBONYL CATIONS, MOLECULAR-STRUCTURE, MONOXIDE},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1993MC95700029},
	author = {Hwang, G. and Wang, C. and Aubke, F. and Willner, H. and Bodenbinder, M.}
}
@article {7381,
	title = {BIS(CARBONYL)GOLD(I) UNDECAFLUORODIANTIMONATE(V), [AU(CO)2][SB2F11] - SYNTHESIS, VIBRATIONAL AND C-13 NMR-STUDY, AND THE MOLECULAR-STRUCTURE OF BIS(ACETONITRILE)GOLD(I) HEXAFLUOROANTIMONATE(V), [AU(NCCH3)2][SBF6]},
	journal = {Journal of the American Chemical Society},
	volume = {114},
	number = {23},
	year = {1992},
	note = {ISI Document Delivery No.: JW797Times Cited: 110Cited Reference Count: 79},
	month = {Nov},
	pages = {8972-8980},
	type = {Article},
	abstract = {The synthesis of the bis(carbonyl)gold(I) salt, [Au(CO)2] [Sb2F11], is achieved in a two-step procedure: the reduction of gold(III) fluorosulfate, Au(SO3F)3, in HSO3F to give AU(CO)SO3F as an intermediate, followed by solvolysis in liquid antimony(V) fluoride in the presence of carbon monoxide. The use of (CO)-C-13 or (CO)-O-18 permits the synthesis of the corresponding isotopically labeled salts. The compound is thermally stable up to 130-degrees-C. The cation has D(infinity h) symmetry, and all seven fundamentals, three Raman and four IR active modes, are observed. A normal coordinate analysis (NCA) and general valence force-field (GVFF) calculations are carried out and allow comparison to the isoelectronic and isosteric molecular species Hg(CN)2 and [Au(CN)2]-. The near absence of gold to carbon pi-back donation in [Au(CO)2]+ is manifested in strong carbon-oxygen bonds and consequently rather weak gold-carbon bonds, reflected in the highest CO-stretching frequencies so far observed for a metal carbonyl derivative with 2254 (nu1) and 2217 (nu3) cm-1 and a stretching force constant of 20.1 X 10(2) Nm-1. In the C-13 NMR spectrum a single-line resonance at 174 ppm is attributed to ([Au(CO)2]+)-C-13, while the ([Au(CO)]+)-C-13 chemical shift changes from 162 ppm in HSO3F to 158 ppm in magic acid (HSO3F/SbF5). The resonances for ([Au(CO)2]+)-C-13 and ([Au(CO)]+)-C-13 in the same solution are found to undergo coalescence at elevated temperature indicative of slow CO exchange. The coalescence temperature is solvent dependent, 325 K in HSO3F and 395 K in the more dilute HSO3F/SbF5 mixture. Attempts to recrystallize [Au(CO)2] [Sb2F11] from acetonitrile result in the formation of single crystals of [Au(NCCH3)2][SbF6] instead. The compound crystallizes in a cubic unit cell, space group Pa3BAR, with a = 10.250 (2) angstrom and Z = 4. The structure was determined by Patterson and Fourier methods and refined by least-squares techniques to R = 0.023 and R(w) = 0.024 for 147 reflections with I > 3sigma(I). The crystal contains linear [Au(NCCH3)2]+ cations and octahedral [SbF6]- anions, with normal dimensions.},
	keywords = {CHEMISTRY, COMPLEXES, CONSTANTS, CRYSTAL-STRUCTURE, FUNDAMENTAL-BAND, GOLD, HCO+, laser spectroscopy, METAL-CARBONYL CATIONS, RAMAN-SPECTRA},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1992JW79700030},
	author = {Willner, H. and Schaebs, J. and Hwang, G. and Mistry, F. and Jones, R. and Trotter, J. and Aubke, F.}
}
@article {7381,
	title = {BIS(CARBONYL)GOLD(I) UNDECAFLUORODIANTIMONATE(V), [AU(CO)2][SB2F11] - SYNTHESIS, VIBRATIONAL AND C-13 NMR-STUDY, AND THE MOLECULAR-STRUCTURE OF BIS(ACETONITRILE)GOLD(I) HEXAFLUOROANTIMONATE(V), [AU(NCCH3)2][SBF6]},
	journal = {Journal of the American Chemical Society},
	volume = {114},
	number = {23},
	year = {1992},
	note = {ISI Document Delivery No.: JW797Times Cited: 110Cited Reference Count: 79},
	month = {Nov},
	pages = {8972-8980},
	type = {Article},
	abstract = {The synthesis of the bis(carbonyl)gold(I) salt, [Au(CO)2] [Sb2F11], is achieved in a two-step procedure: the reduction of gold(III) fluorosulfate, Au(SO3F)3, in HSO3F to give AU(CO)SO3F as an intermediate, followed by solvolysis in liquid antimony(V) fluoride in the presence of carbon monoxide. The use of (CO)-C-13 or (CO)-O-18 permits the synthesis of the corresponding isotopically labeled salts. The compound is thermally stable up to 130-degrees-C. The cation has D(infinity h) symmetry, and all seven fundamentals, three Raman and four IR active modes, are observed. A normal coordinate analysis (NCA) and general valence force-field (GVFF) calculations are carried out and allow comparison to the isoelectronic and isosteric molecular species Hg(CN)2 and [Au(CN)2]-. The near absence of gold to carbon pi-back donation in [Au(CO)2]+ is manifested in strong carbon-oxygen bonds and consequently rather weak gold-carbon bonds, reflected in the highest CO-stretching frequencies so far observed for a metal carbonyl derivative with 2254 (nu1) and 2217 (nu3) cm-1 and a stretching force constant of 20.1 X 10(2) Nm-1. In the C-13 NMR spectrum a single-line resonance at 174 ppm is attributed to ([Au(CO)2]+)-C-13, while the ([Au(CO)]+)-C-13 chemical shift changes from 162 ppm in HSO3F to 158 ppm in magic acid (HSO3F/SbF5). The resonances for ([Au(CO)2]+)-C-13 and ([Au(CO)]+)-C-13 in the same solution are found to undergo coalescence at elevated temperature indicative of slow CO exchange. The coalescence temperature is solvent dependent, 325 K in HSO3F and 395 K in the more dilute HSO3F/SbF5 mixture. Attempts to recrystallize [Au(CO)2] [Sb2F11] from acetonitrile result in the formation of single crystals of [Au(NCCH3)2][SbF6] instead. The compound crystallizes in a cubic unit cell, space group Pa3BAR, with a = 10.250 (2) angstrom and Z = 4. The structure was determined by Patterson and Fourier methods and refined by least-squares techniques to R = 0.023 and R(w) = 0.024 for 147 reflections with I > 3sigma(I). The crystal contains linear [Au(NCCH3)2]+ cations and octahedral [SbF6]- anions, with normal dimensions.},
	keywords = {CHEMISTRY, COMPLEXES, CONSTANTS, CRYSTAL-STRUCTURE, FUNDAMENTAL-BAND, GOLD, HCO+, laser spectroscopy, METAL-CARBONYL CATIONS, RAMAN-SPECTRA},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1992JW79700030},
	author = {Willner, H. and Schaebs, J. and Hwang, G. and Mistry, F. and Jones, R. and Trotter, J. and Aubke, F.}
}
@article {6988,
	title = {THEORETICAL-STUDY OF THE HYPERFINE PARAMETERS OF OH},
	journal = {Journal of Chemical Physics},
	volume = {94},
	number = {5},
	year = {1991},
	note = {ISI Document Delivery No.: FA778Times Cited: 20Cited Reference Count: 32},
	month = {Mar},
	pages = {3700-3706},
	type = {Article},
	abstract = {The magnetic hyperfine parameters of (OH)-O-17 are studied as a function of the one- and n-particle spaces. All of the parameters, except the spin density on oxygen, b(F)(O), are well described by modest levels of theory. Thus, we have directed much of our effort to understanding the computational requirements for accurately determining b(F)(O). Full configuration-interaction (FCI) calculations in six Gaussian basis sets give unambiguous results for the effect of uncontracting the oxygen s and p basis sets, of adding diffuse s and p functions, and of adding polarization functions to oxygen. FCI calculations in a [6s 2p 1d /2s] contracted basis give a b(F)(O) value that is in good agreement with experiment. A critical factor in any n-particle treatment is a balanced treatment of core and valence correlation. The size-extensive modified coupled-pair functional method provides b(F) values in reasonably good agreement with the FCI. Methods that account quantitatively for the valence correlation, such as complete-active-space self-consistent-field/multireference configuration interaction, appear to introduce an imbalance between core and valence contributions to b(F) when the one-particle basis sets are flexibly contracted in the core.},
	keywords = {1ST-ROW HYDRIDES, basis sets, CI(SD), CONSTANTS, CONTRACTION, DIATOMIC-MOLECULES, EXCITED UPSILON-LESS-THAN-OR-EQUAL-TO-6 LEVELS, MANY-BODY CALCULATIONS, MICROWAVE-SPECTRUM, VALUES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1991FA77800045},
	author = {Chong, D. P. and Langhoff, S. R. and Bauschlicher, C. W.}
}
@article {6761,
	title = {THEORETICAL-STUDY OF HYDRAZOIC ACID AND METHYL AZIDE},
	journal = {Chemical Physics Letters},
	volume = {175},
	number = {5},
	year = {1990},
	note = {ISI Document Delivery No.: EU257Times Cited: 3Cited Reference Count: 28},
	month = {Dec},
	pages = {525-530},
	type = {Article},
	abstract = {State-of-the-art ab initio computations have been performed on the ground state of HN3 and CH3N3. The methods employed include Roothaan-Hartree-Fock molecular orbitals, single- and double-excitation configuration interaction, as well as modified-coupled-pair-functional approximations. The basis sets chosen for this study are the highly efficient atomic natural orbitals. The variational energies obtained are lower than previous studies and the dipole moments agree with experiment. The agreement between computed and observed nuclear quadrupole coupling constants is satisfactory, especially for N-alpha. It is suggested that improved agreement for the other N atoms requires vibrational averaging and possibly the use of the finite-field method.},
	keywords = {1ST-ROW, ABINITIO, CONSTANTS, GROUND-STATE, MICROWAVE-SPECTRUM, MOMENT, N-14, NH3, NITROGEN, QUADRUPOLE HYPERFINE-STRUCTURE},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1990EU25700020},
	author = {Chong, D. P.}
}
