@article {1283,
	title = {Nonequilibrium distribution functions for general rigid bodies in axially symmetric environments},
	journal = {Physical Review A},
	volume = {72},
	number = {3},
	year = {2005},
	note = {ISI Document Delivery No.: 969IRTimes Cited: 0Cited Reference Count: 20},
	month = {Sep},
	pages = {10},
	type = {Article},
	abstract = {A vector rho is introduced in such a manner that the equilibrium rotational distribution function for a general rigid body has a simple quadratic form both from a body-fixed and space-fixed frame of reference. It is shown that when considering nonequilibrium distribution functions, representations employing the components of rho generalize more easily than those employing the components of the angular momentum or angular velocity, and lead to forms with greater accuracy. The behavior of rho and its relation to the angular momentum of the system is explored in some detail. Comparisons are made with distribution functions generated from molecular dynamics simulations of H2O+ drifting in a helium bath gas under the influence of a uniform electric field.},
	keywords = {ALIGNMENT, COLLISION CROSS-SECTIONS, HELIUM, IONS, MOBILITIES, MOLECULAR-DYNAMICS, POTENTIAL-ENERGY SURFACES, ROTATIONAL, SCATTERING, SUPERSONIC EXPANSIONS, VELOCITY},
	isbn = {1050-2947},
	url = {<Go to ISI>://000232228300102},
	author = {Thachuk, M.}
}
@article {5217,
	title = {Microwave spectra, geometries, and hyperfine constants of OCCuX (X = F, Cl, Br)},
	journal = {Inorganic Chemistry},
	volume = {40},
	number = {24},
	year = {2001},
	note = {ISI Document Delivery No.: 492RMTimes Cited: 14Cited Reference Count: 45},
	month = {Nov},
	pages = {6158-6166},
	type = {Article},
	abstract = {A pulsed jet cavity Fourier transform microwave spectrometer has been used to measure the rotational spectra of OCCuX (X = F, Cl, Br) in the frequency range 5-21 GHz. Metal atoms were generated via laser ablation and were allowed to react with CO and a halide precursor, prior to stabilization of the products within a supersonic jet. These are the first experimental observations of OCCuF and OCCuBr and the first high-resolution spectroscopic study of gas-phase OCCuCl. All three molecules were found to be linear. Rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants, and nuclear spin-rotation coupling constants have been precisely determined. The rotational constants have been used to evaluate the various bond lengths, and the results are in good agreement with the trend established for OCAuX species. The C-O distance is found to be comparatively short and close to that of free CO. The M-C distance is longer than that predicted by ab initio calculations, and the Cu-X distances are very similar to those observed in the corresponding metal halides. Vibrational wavenumbers have been estimated from the distortion constants and are compared with the results of various ab initio studies. Changes in the Cu, Cl, and Br nuclear quadrupole coupling constants indicate that substantial charge rearrangement takes place on coordination with CO, consistent with the formation of strong Cu-C bonds. Mulliken orbital population analyses have been performed and provide evidence of pi -back-donation from Cu in all of the species studied. The evaluated nuclear spin-rotation coupling constants have been used to estimate the Cu-63 nuclear shielding constants, sigma, and their spans (Omega) in (OCCuF)-Cu-63, (OCCuCl)-Cu-63-Cl-35, and (OCCuBr)-Cu-63-Br-79.},
	keywords = {2ND, ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, CU(CO)CL, GAUSSIAN-BASIS SETS, ROTATIONAL, SPECTRUM},
	isbn = {0020-1669},
	url = {<Go to ISI>://000172181400012},
	author = {Walker, N. R. and Gerry, M. C. L.}
}
@article {4991,
	title = {Laser-induced phosphorescence of SO2 in solid neon: Direct observation of the (b)over-tilde(3)A(2) state in the (OSO)-O-16-O-18 molecule},
	journal = {Journal of Physical Chemistry A},
	volume = {104},
	number = {4},
	year = {2000},
	note = {ISI Document Delivery No.: 280WFTimes Cited: 13Cited Reference Count: 41},
	month = {Feb},
	pages = {771-776},
	type = {Article},
	abstract = {Laser excitation of isotopically labeled SO2 molecules in a neon matrix has allowed the measurement of dispersed phosphorescence spectra ((a) over tilde(3)B(1)-(X) over tilde(1)A(1)) in the wavelength region 387.5-526.3 nm (19 000-25 800 cm(-1)). The origin of the (a) over tilde-(X) over tilde transition lies at 25 747 cm(-1) in (OSO)-O-16-O-16, shifted 18 cm(-1) to the red from the gas phase; the three vibrational frequencies of the (X) over tilde state are nearly unperturbed in the neon matrix (1149, 520, and 1362 cm(-1)). As the zero-phonon lines are sharp and well resolved, it has been possible to monitor emission from a specific isotopomer to obtain its excitation spectrum. The excitation spectra of matrix-isolated (OSO)-O-16-O-16 and (OSO)-O-18-O-18 in the region 350.9-388.5 nm (25 740-28 500 cm(-1)) are similar to those previously observed in the gas phase, with strong perturbations affecting all vibrational levels above a(3)B(1)(110) at 27 005 cm(-1) (370 nm). Two additional groups of bands are observed for the unsymmetrical isotopomer (OSO)-O-18-O-16; they are identified as transitions to levels of the (a) over tilde(3)B(1) state with v(3) = 1 and as direct transitions to the (b) over tilde(3)A(2) state, which both become allowed in the lower symmetry. The v(3) frequency of the (a) over tilde(3)B(1) state of (OSO)-O-18-O-16 is 922 cm(-1); for the (b) over tilde(3)A(2) state, v(1) similar or equal to 791 cm(-1) and v(2) similar or equal to 315 cm(-1), while the (b) over tilde (001) level lies 26 653 cm(-1) above the (X) over tilde (000) level.},
	keywords = {ABSORPTION, BAND SYSTEM, FLUORESCENCE, INDUCED EMISSION, MATRICES, REGION, ROTATIONAL, SPECTRA, STRUCTURE, SULFUR-DIOXIDE, VIBRATIONAL STRUCTURE},
	isbn = {1089-5639},
	url = {<Go to ISI>://000085126200014},
	author = {Zen, C. C. and Chen, I. C. and Lee, Y. P. and Merer, A. J.}
}
@article {4795,
	title = {Noble gas-metal chemical bonds. Microwave spectra, geometries, and nuclear quadrupole coupling constants of Ar-AuCl and Kr-AuCl},
	journal = {Journal of the American Chemical Society},
	volume = {122},
	number = {25},
	year = {2000},
	note = {ISI Document Delivery No.: 332CBTimes Cited: 70Cited Reference Count: 41},
	month = {Jun},
	pages = {6100-6105},
	type = {Article},
	abstract = {The pure rotational spectra of Ar-AuCl and Kr-AuCl have been measured using a pulsed-jet cavity Fourier transform microwave spectrometer. Both complexes have been found to be linear and are relatively rigid in their ground vibrational states. The noble gas-gold stretching frequencies have been estimated to be 198 and 161 cm(-1) for Ar-AuCl and Kr-AuCl, respectively. From the isotopic data obtained. ro structures have been calculated for both Ar-AuCl and Kr-AuCl, while a partial substitution (r(s)) structure has been obtained for Kr-AuCl. The Ar-Au distance has been found to be 2.47 Angstrom, while the Kr-Au distance is 2.52 Angstrom. Ab initio calculations have been performed at the MP2 level of theory on both complexes to obtain geometries, vibrational frequencies, and dissociation energies. The dissociation energies for Ar-AuCl and Kr-AuCl have been estimated to be 47 and 71 kJ mol(-1), respectively. The nuclear quadrupole coupling constant of Au has been found to change significantly on complex formation (to -259.8 MHz in Ar-AuCl, and -349.9 MHz in Kr-AuCl) from its value in the monomer unit (+9.6 MHz in AuCl), which is consistent with extensive charge rearrangement on formation of the complexes. This, in conjunction with the sizable dissociation energies, indicates that the Ar-Au and Kr-Au bonds are weakly covalent.},
	keywords = {ARGON, ATOMS, CORRELATED MOLECULAR CALCULATIONS, DER-WAALS COMPLEXES, FOURIER-TRANSFORM SPECTROSCOPY, GAUSSIAN-BASIS SETS, LASER-ABLATION, RAMAN, ROTATIONAL, SPECTRUM, STATES},
	isbn = {0002-7863},
	url = {<Go to ISI>://000088054900021},
	author = {Evans, C. J. and Lesarri, A. and Gerry, M. C. L.}
}
@article {2822,
	title = {MICROWAVE-SPECTRA OF METAL CHLORIDES PRODUCED USING LASER-ABLATION},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {5},
	year = {1993},
	note = {ISI Document Delivery No.: LU722Times Cited: 43Cited Reference Count: 29},
	month = {Sep},
	pages = {3320-3328},
	type = {Article},
	abstract = {An apparatus has been constructed to produce metal compounds using laser ablation and to investigate their rotational spectra with a microwave Fourier. transform (MWFT) cavity spectrometer. The first three such compounds that have been studied are silver chloride, aluminum (1) chloride, and copper (I) chloride, produced by ablation of silver, aluminum, and copper rods in the presence of chlorine gas, using a Q-switched Nd:YAG laser (532 nm). The high resolution and sensitivity available with the MWFT cavity spectrometer have permitted the first determination of nuclear spin-rotation coupling constants for AlCl and CuCl. These constants have been used to examine the electronic structures of the molecules. Values of the rotational and nuclear quadrupole coupling constants have also been improved for the three metal chlorides.},
	keywords = {ALCL, CUCL, ELECTRIC-DIPOLE MOMENTS, FOURIER-TRANSFORM SPECTROMETER, ROTATIONAL, SPECTRA, STATES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LU72200020},
	author = {Hensel, K. D. and Styger, C. and Jager, W. and Merer, A. J. and Gerry, M. C. L.}
}
