@article {1087,
	title = {Born-Oppenheimer breakdown effects and hyperfine structure in the rotational spectra of SbF and SbCl},
	journal = {Journal of Molecular Spectroscopy},
	volume = {234},
	number = {2},
	year = {2005},
	note = {ISI Document Delivery No.: 997WETimes Cited: 7Cited Reference Count: 53},
	month = {Dec},
	pages = {195-203},
	type = {Article},
	abstract = {Pure rotational spectra have been measured for the ground electronic states of SbF and SbCl. The molecules were prepared by laser ablation of Sb metal in the presence of SF6 or Cl-2 respectively. Their spectra were measured with a cavity pulsed jet Fourier transform microwave spectrometer. Although both molecules have two unpaired electrons, they are subject to Hund{\textquoteright}s coupling case (c), and have X(1)0(+) ground states. The spectra have been interpreted with the formalism of (1)Sigma(+) molecules. For both molecules spectra of several isotopomers have been measured in the ground and first excited vibrational states. Large hyperfine splittings attributable to both nuclear quadrupole coupling and nuclear spin-rotation coupling have been observed. A Dunham-type analysis has produced unusually large Born-Oppenheimer breakdown parameters, which are interpreted in terms of the electronic structures of the molecules. (c) 2005 Elsevier Inc. All rights reserved.},
	keywords = {antimony monochloride, antimony monofluoride, BISMUTH IODIDE BII, Born-Oppenheimer, breakdown, COUPLING CASE C, DEPENDENCE, DUNHAM COEFFICIENTS, Fourier transform microwave spectroscopy, GROUND-STATE, hyperfine structure, ISOTOPE, laser ablation, MASS DEPENDENCE, MICROWAVE-SPECTRUM, pulsed jets, VII DIATOMIC-MOLECULES, VISIBLE BANDS},
	isbn = {0022-2852},
	url = {<Go to ISI>://000234278700001},
	author = {Cooke, S. A. and Gerry, M. C. L.}
}
@article {374,
	title = {Tris(trifluoromethyl)borane carbonyl, (CF3)(3)BCO - Synthesis, physical, chemical and spectroscopic properties, gas phase, and solid state structure},
	journal = {Journal of the American Chemical Society},
	volume = {124},
	number = {51},
	year = {2002},
	note = {ISI Document Delivery No.: 628QATimes Cited: 49Cited Reference Count: 86},
	month = {Dec},
	pages = {15385-15398},
	type = {Article},
	abstract = {Tris(trifluoromethyl)borane carbonyl, (CF3)(3)BCO, is obtained in high yield by the solvolysis of K[B(CF3)(4)] in concentrated sulfuric acid. The in situ hydrolysis of a single bonded CF3 group is found to be a simple, unprecedented route to a new borane carbonyl. The related, thermally unstable borane carbonyl, (C6F5)(3)BCO, is synthesized for comparison purposes by the isolation of (C6F5)(3)B in a matrix of solid CO at 16 K and subsequent evaporation of excess CO at 40 K. The colorless liquid and vapor of (CF3)3BCO decomposes slowly at room temperature. In the gas phase t(1/2) is found to be 45 min. In the presence of a large excess of (CO)-C-13, the carbonyl substituent at boron undergoes exchange, which follows a first-order rate law. Its temperature dependence yields an activation energy (EA) of 112 kJ mol(-1). Low-pressure flash thermolysis of (CF3)3BCO with subsequent isolation of the products in low-temperature matrixes, indicates a lower thermal stability of the (CF3)3B fragment, than is found for (CF3)3BCO. Toward nucleophiles (CF3)3BCO reacts in two different ways: Depending on the nucleophilicity of the reagent and the stability of the adducts formed, nucleophilic substitution of CO or nucleophilic addition to the C atom of the carbonyl group are observed. A number of examples for both reaction types are presented in an overview. The molecular structure of (CF3)(3)BCO in the gas phase is obtained by a combined microwave-electron diffraction analysis and in the solid state by single-crystal X-ray diffraction. The molecule possesses C3 symmetry, since the three CF3 groups are rotated off the two possible positions required for C3, symmetry. All bond parameters, determined in the gas phase or in the solid state, are within their standard deviations in fair agreement, except for internuclear distances most noticeably the B-CO bond lengths, which is 1.69(2) Angstrom in the solid state and 1.617(12) Angstrom in the gas phase. A corresponding shift of nu(CO) from 2267 cm(-1) in the solid state to 2251 cm-1 in the gas phase is noted in the vibrational spectra. The structural and vibrational study is supported by DFT calculations, which provide, in addition to the equilibrium structure, confirmation of experimental vibrational wavenumbers, IR-band intensities, atomic charge distribution, the dipole moment, the B-CO bond energy, and energies for the elimination of CF2 from (CF3)(x)BF3-x1 = 1-3. In the vibrational analysis 21 of the expected 26 fundamentals are observed experimentally. The B-11-, C-13-, and F-19-NMR data, as well as the structural parameters of (CF3)(3)BCO, are compared with those of related compounds.},
	keywords = {= F, COMPLEXES, CRYSTAL, DERIVATIVES, IR, MICROWAVE-SPECTRUM, MOLECULAR-STRUCTURES, NMR, UNDECAFLUORODIANTIMONATE(V), X-RAY-DIFFRACTION},
	isbn = {0002-7863},
	url = {<Go to ISI>://000180006600046},
	author = {Finze, M. and Bernhardt, E. and Terheiden, A. and Berkei, M. and Willner, H. and Christen, D. and Oberhammer, H. and Aubke, F.}
}
@article {5174,
	title = {The pure rotational spectrum of AuI},
	journal = {Journal of Molecular Spectroscopy},
	volume = {205},
	number = {2},
	year = {2001},
	note = {ISI Document Delivery No.: 404XXTimes Cited: 15Cited Reference Count: 27},
	month = {Feb},
	pages = {344-346},
	type = {Article},
	keywords = {GOLD COMPOUNDS, MICROWAVE-SPECTRUM, MOSSBAUER-SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://000167128600020},
	author = {Reynard, L. M. and 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 {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 {4149,
	title = {Pure rotational spectra of the van der Waals Complexes Ne-CO, Kr-CO and Xe-CO},
	journal = {Journal of Chemical Physics},
	volume = {106},
	number = {18},
	year = {1997},
	note = {ISI Document Delivery No.: WX289Times Cited: 34Cited Reference Count: 56},
	month = {May},
	pages = {7519-7530},
	type = {Article},
	abstract = {The pure rotational spectra of the van der Waals dimers of Ne, Kr, and Xe with CO have been measured using a pulsed jet, cavity microwave Fourier transform spectrometer. All transitions measured were a-type R-branches, obeying selection rules Delta J=+1, Delta K-a=0, and Delta K-c=+1. Spectra with K-a=0 were measured for 7 isotopomers of Ne-CO, 13 of Kr-CO, and 17 of Xe-CO. Transitions with K-a=1 were measured for Ne-20-(CO)-C-12-O-16 and Kr-84-(CO)-C-12-O-16. Rotational constants and centrifugal distortion constants have been determined for all species, as well as the O-17 quadrupole coupling constants chi(aa) for Kr-84-(CO)-C-13-O-17 and Ne-20-(CO)-C-13-O-17. Effective structural parameters have been calculated from the rotational constants. Results derived from the O-17 quadrupole coupling constants and centrifugal distortion constants indicate that Ne-CO is considerably more flexible than Ar-CO, Kr-CO, or Xe-CO. Failure to observe hyperfine structure due to the Ne-21, Kr-83, and Xe-131 nuclei is discussed in terms of the weak rare gas-CO bonding. Comparisons have been made to the isoelectronic rare gas-N-2 van der Waals complexes. (C) 1997 American Institute of Physics.},
	keywords = {ABSORPTION-SPECTROSCOPY, AR-CO, CARBON-MONOXIDE, INFRARED-SPECTRUM, INTERMOLECULAR FORCES, MICROWAVE-SPECTRUM, MOLECULAR-BEAM, POTENTIAL-ENERGY SURFACE, PULSED, VANDERWAALS COMPLEX, WEAKLY-BOUND COMPLEXES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1997WX28900006},
	author = {Walker, K. A. and Ogata, T. and Jager, W. and Gerry, M. C. L. and Ozier, I.}
}
@article {3390,
	title = {High-resolution Fourier transform infrared study of the out-of-plane bending fundamentals of HCOCl and DCOCl},
	journal = {Journal of Molecular Spectroscopy},
	volume = {174},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: TN850Times Cited: 4Cited Reference Count: 32},
	month = {Dec},
	pages = {353-364},
	type = {Article},
	abstract = {High-resolution infrared spectra of the out-of-plane bending (upsilon(6)) fundamentals of the transient molecules HCOCl and DCOCl are reported. The HCOCl band consists of a C-type component due to the out-of-plane transition moment from the ground state and a Coriolis-induced parallel component which derives its intensity from mixing of the 4(1) and 6(1) vibrational states. In DCOCl, the C-type component is absent, so that all of the band intensity comes from Coriolis-induced borrowing from upsilon(4). The DCOCl upsilon(4) and upsilon(6) bands have been fitted simultaneously to account for the strong first-order and weaker second-order a-axis Coriolis interactions between the fundamentals. In HCOCl the upsilon(6) band is only weakly perturbed by upsilon(4) but is more strongly affected by local interactions with the 5(2) vibrational level, which have been explicitly included in the analysis. Ab initio predictions of the relative intensities of the upsilon(6) fundamentals show that the change in dipole moment is much smaller for DCOCl, accounting for the absence of the C-type component. (C) 1995 Academic Press, Inc.},
	keywords = {CH3CL, CL ATOM, FORMYL CHLORIDE, FTIR, GAS-PHASE REACTIONS, KINETICS, MECHANISMS, MICROWAVE-SPECTRUM, OXIDATION},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1995TN85000007},
	author = {Joo, D. L. and Clouthier, D. J. and Merer, A. J.}
}
@article {3391,
	title = {A HIGH-RESOLUTION FOURIER-TRANSFORM INFRARED STUDY OF THE NU(3)-BAND, NU(4)-BAND, AND NU(5)-BAND OF DEUTERATED FORMYL CHLORIDE (DCOCL)},
	journal = {Journal of Molecular Spectroscopy},
	volume = {170},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: QT231Times Cited: 8Cited Reference Count: 21},
	month = {Apr},
	pages = {346-355},
	type = {Article},
	abstract = {High-resolution infrared spectra of the low-lying nu(3), nu(4), and nu(5) fundamentals of the transient molecule DCOCl are reported. These type-A/B hybrid bands have been analyzed in detail, providing extensive rotational assignments for the (DCOCl)-Cl-35 and (DCOCl)-Cl-37 isotopomers. The ground state constants have been refined by a simultaneous fit of the available microwave data and FTIR combination differences from the three bands. The excited state constants have been determined by fitting assignments over a wide range of J and K-a values. A small perturbation was found at high K-a values in the nu(4) band and determined to be due to a Delta K-d = -2 interaction with the rotational levels of the 6(1) vibrational state. (C) 1995 Academic Press, Inc.},
	keywords = {CL ATOM, FTIR, GAS-PHASE REACTIONS, KINETICS, MICROWAVE-SPECTRUM, OXIDATION},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1995QT23100005},
	author = {Joo, D. L. and Laboy, J. and Kolomeisky, A. and Zhuo, Q. and Clouthier, D. J. and Chan, C. P. and Merer, A. J. and Judge, R. H.}
}
@article {2956,
	title = {CARBON-MONOXIDE AS A SIGMA-DONOR LIGAND IN COORDINATION CHEMISTRY},
	journal = {Coordination Chemistry Reviews},
	volume = {137},
	year = {1994},
	note = {ISI Document Delivery No.: PW818Times Cited: 84Cited Reference Count: 189},
	month = {Dec},
	pages = {483-524},
	type = {Review},
	abstract = {In addition to the numerous and varied examples of organometallic and coordination compounds where carbon monoxide functions as a pi-acceptor ligand, there is a small but select group of derivatives where the CO-metal bonding relies predominantly on a-bonding only. The metal derivatives, which include Pt(CO)(2)Cl-2 known since 1868, are formed by electron-rich metals (Pd, Pt, Ag and Au), in oxidation states +1 and +2, are cationic in nature, and are for the most part thermally stable. Their generation in strong protonic and Lewis acids (HSO3F, HSO3F-SbF5 and liquid SbF5) allows convenient synthesis. The predominance of sigma-bonding results in unusual spectroscopic properties, such as <(nu)over bar>CO stretching vibrations as high as 2280 cm(-1), relative to 2143 cm(-1) in free CO, and C-13 chemical shifts which are 180-130 ppm rather than 190-220 ppm for classical transition-metal carbonyls. Consequently two basic principles, the synergic bonding model and the rule of 18, fail for these complexes. Recent structural studies point to the importance of secondary OC...OS or OC...FSb contacts, which in place of pi-backdonation provide for a measure of charge compensation both in solution or in the solid state. This review concentrates on very recent (since 1990) developments in this field, which is expanding rapidly beyond the transition metals.},
	keywords = {FLUOROSULFATE DERIVATIVES, GOLD(III) FLUOROSULFATE, HIGHLY REDUCED ORGANOMETALLICS, LATE TRANSITION-ELEMENTS, MAGNETIC-PROPERTIES, MICROWAVE-SPECTRUM, MOLECULAR-STRUCTURE, NOBLE-METALS, THIONYL CHLORIDE, VIBRATIONAL-SPECTRA},
	isbn = {0010-8545},
	url = {<Go to ISI>://A1994PW81800013},
	author = {Aubke, F. and Wang, C.}
}
@article {3068,
	title = {DETERMINATION OF THE SPECTROSCOPIC CONSTANTS OF A DARK VIBRATIONAL-STATE - FERMI AND CORIOLIS PERTURBATIONS IN THE NU-2 BAND OF FORMYL CHLORIDE},
	journal = {Journal of Chemical Physics},
	volume = {101},
	number = {1},
	year = {1994},
	note = {ISI Document Delivery No.: NT521Times Cited: 20Cited Reference Count: 25},
	month = {Jul},
	pages = {31-38},
	type = {Article},
	abstract = {The nu(2) infrared fundamental of the transient molecule formyl chloride, HCOCl, has been recorded at high resolution. Detailed assignments of the rotational structure have been made for both HCO Cl-35 and (HCOCl)-Cl-37. The nu(2) band, whose origin is at 1784.1377 cm(-1) in (HCOCl)-Cl-35, is predominantly A type with a very weak B-type component. Numerous excited state perturbations occur throughout the band, caused mainly by Δ K-a\=2 Fermi resonance and Δ K-a\=1 Coriolis interactions with the 3(1)5(1) vibrational state. Even though no {\textquoteright}{\textquoteright}extra{\textquoteright}{\textquoteright} lines resulting from the perturbations could be assigned, a complete analysis of the perturbed rotational structure has been possible. Accurate molecular constants for both the {\textquoteright}{\textquoteright}bright{\textquoteright}{\textquoteright} perturbed 2(1) state and the {\textquoteright}{\textquoteright}dark{\textquoteright}{\textquoteright} 3(1)5(1) perturbing state have been obtained, using a Hamiltonian which includes both the Fermi and Coriolis interactions; only two interaction parameters are needed, one for each mechanism. Further perturbations at high K-a are assigned to Coriolis interactions with the 5(2)6(1) level.},
	keywords = {ACID, CL ATOM, FORMALDEHYDE, FTIR, INFRARED-SPECTRUM, MICROWAVE-SPECTRUM, OH, OXIDATION},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994NT52100005},
	author = {Joo, D. L. and Clouthier, D. J. and Merer, A. J.}
}
@article {2839,
	title = {AN ANALYSIS OF THE HIGH-RESOLUTION INFRARED-SPECTRUM OF THE NU-3 BAND OF FORMYL CHLORIDE},
	journal = {Journal of Molecular Spectroscopy},
	volume = {161},
	number = {1},
	year = {1993},
	note = {ISI Document Delivery No.: LT178Times Cited: 14Cited Reference Count: 16},
	month = {Sep},
	pages = {123-135},
	type = {Article},
	keywords = {CL ATOM, FTIR, MICROWAVE-SPECTRUM, OXIDATION},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1993LT17800011},
	author = {Joo, D. L. and Clouthier, D. J. and Lau, B. and Merer, A. J.}
}
@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 {7256,
	title = {NITROGEN NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS AND HEAVY-ATOM SUBSTITUTION GEOMETRY OF TERT-BUTYL NITRITE},
	journal = {Journal of Molecular Spectroscopy},
	volume = {155},
	number = {2},
	year = {1992},
	note = {ISI Document Delivery No.: JP527Times Cited: 7Cited Reference Count: 12},
	month = {Oct},
	pages = {403-412},
	type = {Article},
	keywords = {MICROWAVE-SPECTRUM, TRANS},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1992JP52700016},
	author = {Heineking, N. and Jager, W. and Gerry, M. C. L.}
}
@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.}
}
