@article {1386,
	title = {Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory},
	journal = {Journal of Computational Chemistry},
	volume = {27},
	number = {2},
	year = {2006},
	note = {ISI Document Delivery No.: 999IGTimes Cited: 3Cited Reference Count: 52},
	month = {Jan},
	pages = {163-173},
	type = {Article},
	abstract = {Spectroscopic constants of the ground and next seven low-lying excited states of diatomic molecules CO, N-2, P-2, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time-dependent density functional theory (TD-DFT) and a recently developed Slater type basis set, ATZP. Spectroscopic constants, including the equilibrium distances r(e), harmonic vibrational frequency omega(e), vibrational anharmonicity omega(e)x(e), rotational constant B-e, centrifugal distortion constant D-e, the vibration-rotation interaction constant alpha(e), and the vibrational zero-point energy E-n(0), were generated in an effort to establish a reliable database for electron spectroscopy. By comparison with experimental values and a similar model with an established larger Slater-type basis set, et-QZ3P-xD, it was found that this model provides reliably accurate results at reduced computational costs, for both the ground and excited states of the molecules. The over all errors of all eight lowest lying electronic states of the molecules under study using the effective basis set are r(e)(+/- 4\%), omega(e)(+/- 5\% mostly without exceeding +/- 20\%), omega(e)x(e)(+/- 5\% mostly without exceeding 20\%, much more accurate than a previous study on this constant of +/- 30\%), B-e(+/- 8\%), D-e(+/- 10\%), alpha(e)(+/- 10\%), and E-n(0)(+/- 10\%). The accuracy obtained using the ATZP basis set is very competitive to the larger et-QZ3P-xD basis set in particular in the ground electronic states. The overall errors in r(e), omega(e)x(e) and alpha(e) in the ground states were given by +/- 0.7, +/- 10.1, and +/- 8.4\%, respectively, using the efficient ATZP basis set, which is competitive to the errors of +/- 0.5, +/- 9.2, and +/- 9.1\%, respectively for those constants using the larger et-QZ3P-xD basis set. The latter basis set, however, needs approximately four times of the CPU time on the National Supercomputing Facilities (Australia). Due to the efficiency of the model (TD-DFT, SAOP and ATZP), it will be readily applied to study larger molecular systems. (c) 2005 Wiley Periodicals, Inc.},
	keywords = {Density Function Theroy, diatomic molecules, DIPOLE-MOMENT, ELECTRONIC-STRUCTURE, emission, EXCITATION-ENERGIES, excited, FREQUENCIES, GAUSSIAN-BASIS SETS, ground state, INDUCED POLARIZATION FUNCTIONS, ORBITALS, POTENTIALS, SPECTRA, spectroscopic constants, STATES, SURFACES},
	isbn = {0192-8651},
	url = {<Go to ISI>://000234382400005},
	author = {Falzon, C. T. and Chong, D. P. and Wang, F.}
}
@article {1492,
	title = {XeCu covalent bonding in XeCuF and XeCuCl, characterized by Fourier transform microwave spectroscopy supported by quantum chemical calculations},
	journal = {Journal of the American Chemical Society},
	volume = {128},
	number = {23},
	year = {2006},
	note = {ISI Document Delivery No.: 050PDTimes Cited: 28Cited Reference Count: 64},
	month = {Jun},
	pages = {7613-7621},
	type = {Article},
	abstract = {XeCu covalent bonding has been found in the complexes XeCuF and XeCuCl. The molecules were characterized by Fourier transform microwave spectroscopy, supported by MP2 ab initio calculations. The complexes were prepared by laser ablation of Cu in the presence of Xe and SF6 or Cl-2 and stabilized in supersonic jets of Ar. The rotational constants and centrifugal distortion constants show the XeCu bonds to be short and rigid. The Xe-131, Cu, and Cl nuclear quadrupole coupling constants indicate major redistributions of the electron densities of Xe and CuF or CuCl on complex formation which cannot be accounted for by simple electrostatic effects. The MP2 calculations corroborate the XeCu bond lengths and predict XeCu dissociation energies similar to 50- 60 kJ mol(-1). The latter cannot be accounted for in terms of induction energies. The MP2 calculations also predict valence molecular orbitals with significant shared electron density between Xe and Cu and negative local energy densities at the XeCu bond critical points. All evidence is consistent with XeCu covalent bonding.},
	keywords = {AB-INITIO, DIPOLE MOMENTS, ELECTRIC-RESONANCE METHOD, GAUSSIAN-BASIS SETS, HYPERFINE CONSTANTS, KR, LASER-ABLATION, MOLECULAR CALCULATIONS, ROTATIONAL SPECTRA, VANDERWAALS COMPLEX},
	isbn = {0002-7863},
	url = {<Go to ISI>://000238099500051},
	author = {Michaud, J. M. and Gerry, M. C. L.}
}
@article {1245,
	title = {The quadrupole moment of the 3/2(+) nuclear ground state of Au-197 from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state},
	journal = {Journal of Chemical Physics},
	volume = {122},
	number = {12},
	year = {2005},
	note = {ISI Document Delivery No.: 915HDTimes Cited: 16Cited Reference Count: 109},
	month = {Mar},
	pages = {9},
	type = {Review},
	abstract = {An attempt is made to improve the currently accepted muonic value for the Au-197 nuclear quadrupole moment [+0.547(16)x10(-28) m(2)] for the 3/2(+) nuclear ground state obtained by Powers [Nucl. Phys. A230, 413 (1974)]. From both measured Mossbauer electric quadrupole splittings and solid-state density-functional calculations for a large number of gold compounds a nuclear quadrupole moment of +0.60x10(-28) m(2) is obtained. Recent Fourier transform microwave measurements for gas-phase AuF, AuCl, AuBr, and AuI give accurate bond distances and nuclear quadrupole coupling constants for the Au-197 isotope. However, four-component relativistic density-functional calculations for these molecules yield unreliable results for the Au-197 nuclear quadrupole moment. Relativistic singles-doubles coupled cluster calculations including perturbative triples [CCSD(T) level of theory] for these diatomic systems are also inaccurate because of large cancellation effects between different field gradient contributions subsequently leading to very small field gradients. Here one needs very large basis sets and has to go beyond the standard CCSD(T) procedure to obtain any reliable field gradients for gold. From recent microwave experiments by Gerry and co-workers [Inorg. Chem. 40, 6123 (2001)] a significantly enhanced Au-197 nuclear quadrupole coupling constant in (CO)AuF compared to free AuF is observed. Here, these cancellation effects are less important, and relativistic CCSD(T) calculations finally give a nuclear quadrupole moment of +0.64x10(-28) m(2) for Au-197. It is argued that it is currently very difficult to improve on the already published muonic value for the Au-197 nuclear quadrupole moment.},
	keywords = {AB-INITIO, AUGMENTED-WAVE METHOD, CRYSTAL-STRUCTURE, DIRAC-FOCK, DOUGLAS-KROLL, GAUSSIAN-BASIS SETS, MICROWAVE-SPECTRA, MOSSBAUER-SPECTROSCOPY, POINT-CHARGE MODEL, PURE ROTATIONAL SPECTRA},
	isbn = {0021-9606},
	url = {<Go to ISI>://000228287900026},
	author = {Schwerdtfeger, P. and Bast, R. and Gerry, M. C. L. and Jacob, C. R. and Jansen, M. and Kello, V. and Mudring, A. V. and Sadlej, A. J. and Saue, T. and Sohnel, T. and Wagner, F. E.}
}
@article {538,
	title = {Microwave spectra, geometries, and hyperfine constants of OCAgX (X = F, Cl, Br)},
	journal = {Inorganic Chemistry},
	volume = {41},
	number = {5},
	year = {2002},
	note = {ISI Document Delivery No.: 528TMTimes Cited: 17Cited Reference Count: 49},
	month = {Mar},
	pages = {1236-1244},
	type = {Article},
	abstract = {A pulsed jet cavity Fourier transform microwave spectrometer has been used to measure the rotational spectra of OCAgX (X = F, Cl, Br) in the frequency range 5-22 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 of argon. These are the first experimental observations of OCAgF and OCAgBr, and the first high resolution spectroscopic study of OCAgCl. All three molecules are linear, Accurately determined rotational constants have been used to evaluate the various internuclear distances, which are found to be consistent with trends established for OCAuX and OCCuX species. The C-O distances are short, and the M-C distances are significantly longer than those in other molecules containing a metal-carbonyl bond, Precise values of centrifugal distortion constants and halogen nuclear quadrupole coupling constants have also been determined. The coupling constants are compared with the results of previous studies of OCCuX and OCAuX and are used to infer trends in the electron distributions of the molecules. Ab initio calculations have been performed and employed to predict the geometries, vibrational frequencies, and Mulliken valence orbital populations of the various species.},
	keywords = {2ND, ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, CU(CO)CL, GAUSSIAN-BASIS SETS, LASER-ABLATION},
	isbn = {0020-1669},
	url = {<Go to ISI>://000174259300031},
	author = {Walker, N. R. and Gerry, M. C. L.}
}
@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 {5216,
	title = {Fourier transform microwave spectroscopy of cyanides and isocyanides of Al, Ga, and In},
	journal = {Journal of Molecular Spectroscopy},
	volume = {209},
	number = {2},
	year = {2001},
	note = {ISI Document Delivery No.: 490JPTimes Cited: 22Cited Reference Count: 44},
	month = {Oct},
	pages = {178-191},
	type = {Article},
	abstract = {Microwave spectra of the three Group 13 metal cyanide pairs AlNC/AlCN, GaNC/GaCN, and InNC/InCN have been measured in the frequency range 6-25 GHz using a pulsed jet cavity Fourier transform microwave spectrometer. The molecules were prepared by ablating the metal with a pulsed Nd:YAG laser and allowing the vapor to react with cyanogen or acetonitrile contained in the Ar backing gas of the jet. The spectra are those of linear molecules. Rotational constants. centrifugal distortion constants. and nuclear quadrupole coupling constants have been precisely evaluated. Molecular geometries determined from the rotational constants using a linear model have revealed unexpectedly short NC bond lengths for the isocyanides, MNC, and are interpreted in terms of a broadened potential well for the bending mode of these molecules. This interpretation is confirmed with ab initio calculations. The centrifugal distortion constants are consistent with this picture. A new formulation of the rigid bender model has produced plausible values for bond lengths and bending amplitudes for the isocyanides. The N-14 quadrupole coupling constants are discussed in terms of the approximate bending amplitudes. A description of the bonding in the molecules has been obtained using Townes-Dailey theory. (C) 2001 Academic Press.},
	keywords = {aluminum, ATOMS, CORRELATED MOLECULAR CALCULATIONS, EQUILIBRIUM, GAUSSIAN-BASIS SETS, IRC+10216, MONOCYANIDES, PARAMETERS, SPECTRUM, STRUCTURE, TRENDS},
	isbn = {0022-2852},
	url = {<Go to ISI>://000172049000004},
	author = {Walker, K. A. and Evans, C. J. and Suh, S. H. K. and Gerry, M. C. L. and Watson, J. K. G.}
}
@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 {5173,
	title = {Microwave spectrum, structure, and hyperfine constants of Kr-AgCl: Formation of a weak Kr-Ag covalent bond},
	journal = {Journal of Molecular Spectroscopy},
	volume = {206},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 428BNTimes Cited: 29Cited Reference Count: 38},
	month = {Mar},
	pages = {33-40},
	type = {Article},
	abstract = {The pure rotational spectrum of the complex Kr-AgCl has been measured between 8-15 GHz using a cavity pulsed-jet Fourier transform microwave spectrometer. The complex was found to be linear and relatively rigid, with a Kr-Ag bond length of similar to2.641 Angstrom. The Kr-Ag stretching frequency was estimated to be 117 cm(-1). Ab initio calculations performed at the MP2 level of theory gave the geometry, vibration frequencies, Kr-Ag bond dissociation energy, and orbital populations. The Kr-Ag bond dissociation energy was estimated to be -28 kJ mol(-1). The Kr-Ag force constant and dissociation energy are greater than those of Ar-Ag in Ar-AgCl. The chlorine nuclear quadrupole coupling constants show slight changes on complex formation. Ab initio orbital population analysis shows a small shift in sigma -electron density from Kr to Ag on complex formation. The combined experimental and ab initio results are consistent with the presence of a weak Kr-Ag covalent bond. (C) 2001 Academic Press},
	keywords = {ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, DER-WAALS, FOURIER-TRANSFORM SPECTROSCOPY, GAUSSIAN-BASIS SETS, LASER-ABLATION, RAMAN, ROTATIONAL SPECTRUM, STABILITY, TRANSITION-METAL COMPLEXES},
	isbn = {0022-2852},
	url = {<Go to ISI>://000168441400004},
	author = {Reynard, L. M. and Evans, C. J. and Gerry, M. C. L.}
}
@article {5063,
	title = {Pure rotational spectra, structures, and hyperfine constants of OC-AuX (X = F, Cl, Br)},
	journal = {Inorganic Chemistry},
	volume = {40},
	number = {24},
	year = {2001},
	note = {ISI Document Delivery No.: 492RMTimes Cited: 20Cited Reference Count: 54},
	month = {Nov},
	pages = {6123-6131},
	type = {Article},
	abstract = {Rotational spectra of OC-AuX (X = F, Cl, Br) have been measured in the frequency range 5-21 GHz, using a pulsed jet cavity Fourier transform microwave spectrometer. The molecules were prepared by ablating. Au metal with a Nd:YAG laser and allowing the vapor to react with CO plus a halide precursor contained in the Ar backing gas of the jets. For OC-AuCl and OC-AuBr these are I the first high-resolution spectroscopic measurements; for OC-AuF these are the first observations of any kind. Ail three molecules are linear. Rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants have been precisely evaluated. The geometries determined for all three molecules show CO bond lengths close to that of free CO, plus relatively long Au-C bonds. These results are corroborated by ab initio calculations, which have also produced Mulliken populations showing significant sigma -donation from CO to Au, plus some pi -back-donation from An to CO. There are major changes in the Au, Cl, and Br nuclear quadrupole coupling constants when CO bonds to AuX, consistent with the formation of strong Au-C bonds. The structural properties of OC-AuF are somewhat different from those of OC-AuCl and OC-AuBr.},
	keywords = {AUCL, CARBONYL, COMPLEXES, CU(CO)CL, FIELD, GAUSSIAN-BASIS SETS, GOLD, MICROWAVE-SPECTRA, MOLECULAR CALCULATIONS, SPECTROSCOPY},
	isbn = {0020-1669},
	url = {<Go to ISI>://000172181400007},
	author = {Evans, C. J. and Reynard, L. M. and Gerry, M. C. L.}
}
@article {5195,
	title = {PW86-PW91 density functional calculation of vertical ionization potentials: Some implications for present-day functionals},
	journal = {International Journal of Quantum Chemistry},
	volume = {81},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 380EFTimes Cited: 14Cited Reference Count: 50},
	month = {Jan},
	pages = {34-52},
	type = {Article},
	abstract = {A total of 181 vertical ionization potentials (VIPs) of 41 molecules were calculated by density functional theory (DFT) employing the Perdew-Wang 1986 (PW86) exchange and Perdew-Wang 1991 (PW91) correlation functionals and using the aug-cc-pV5Z basis and experimental ground-state geometries. The overall average absolute deviation (AAD) from experiment was found to be 0.55 eV and only 0.31 eV for linear molecules but 0.86 eV for nonplanar molecules. A number of VIPs were in error by over 2 eV. In particular, DFT performed most poorly when ionization was from an orbital with highly varying density gradients (which arise from the orbital{\textquoteright}s shape or compactness or through its density being distributed over a number of atoms). Indications are that many or all present-day functionals suffer from the same failings. (C) 2001 John Wiley \& Sons, Inc.},
	keywords = {ACCURATE, AROMATIC MOLECULES, CORRELATED MOLECULAR CALCULATIONS, DFT, EXCHANGE-ENERGY, functionals, GAUSSIAN-BASIS SETS, HE(II) PHOTOELECTRON-SPECTRA, ionization potential, ORGANIC-MOLECULES, PHOTO-ELECTRON SPECTRA, PW86, PW91, SPECTROSCOPY, WAVE-FUNCTIONS},
	isbn = {0020-7608},
	url = {<Go to ISI>://000165685400007},
	author = {Shapley, W. A. and Chong, D. P.}
}
@article {4866,
	title = {The hyperfine structures of ScCl and ScF},
	journal = {Journal of Molecular Spectroscopy},
	volume = {199},
	number = {2},
	year = {2000},
	note = {ISI Document Delivery No.: 278NYTimes Cited: 20Cited Reference Count: 48},
	month = {Feb},
	pages = {275-283},
	type = {Article},
	abstract = {The Fourier transform microwave spectra of gaseous ScF and ScCl have been measured in their (1)Sigma(+) ground electronic states. Transitions have been observed for ScF (J = 1-0) and for both (SCCl)-Cl-35 and (SCCl)-Cl-37 (J = 1-0 and J = 2-1) in the ground vibrational state, and for (SCCl)-Cl-35 (J = 1-0 and J = 2-1) in the first excited vibrational state. The nuclear quadrupole coupling constants of Sc and of both isotopes of Cl, the spin-rotation constants for all the nuclei and the nuclear spin-nuclear spin constants for both molecules, have been determined. From these hyperfine constants, the electronic structures of ScF and ScCl have been investigated and comparisons have been made to similar molecules. ScCl has been found to be highly ionic. For (ScCl)-Cl-35, the equilibrium bond length has been reevaluated and the vibration frequency and dissociation energy have been estimated. A simple approach to account for the Sc quadrupole coupling constants has been shown to be flawed. (C) 2000 Academic Press.},
	keywords = {DIPOLE-MOMENTS, ELECTRONIC-STRUCTURE, GAUSSIAN-BASIS SETS, LASER-ABLATION, MOLECULAR CALCULATIONS, ROW ATOMS, SCANDIUM MONOCHLORIDE, SINGLET-STATES, SPECTROSCOPY, SPIN INTERACTIONS},
	isbn = {0022-2852},
	url = {<Go to ISI>://000084996900015},
	author = {Lin, W. and Beaton, S. A. and Evans, C. J. and Gerry, M. C. L.}
}
@article {4792,
	title = {Noble gas-metal chemical bonding? The microwave spectra, structures, and hyperfine constants of Ar-CuX (X = F, Cl, Br)},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {21},
	year = {2000},
	note = {ISI Document Delivery No.: 315YCTimes Cited: 72Cited Reference Count: 40},
	month = {Jun},
	pages = {9363-9374},
	type = {Article},
	abstract = {The rotational spectra of the complexes Ar-CuF, Ar-CuCl, and Ar-CuBr have been observed in the frequency range 5-22 GHz using a pulsed-jet cavity Fourier transform microwave spectrometer. All the complexes are linear and rather rigid in the ground vibrational state, with the Ar-Cu stretching frequency estimated as similar to 200 cm(-1). Isotopic data have been used to calculate an r(0) structure for Ar-CuF, while for Ar-CuCl and Ar-CuBr partial substitution structures have also been obtained. To reduce zero-point vibrational effects a double substitution method (r(d)) has also been employed to calculate the structures of Ar-CuCl and Ar-CuBr. The Ar-Cu distance has been found to be rather short and to range from 2.22 Angstrom in Ar-CuF to 2.30 Angstrom in Ar-CuBr. Ab initio calculations at the MP2 level of theory model the geometries and stretching frequencies well and predict an Ar-Cu bond energy in Ar-CuF of similar to 47.3 kJ mol(-1). Large changes in the Cu nuclear quadrupole coupling constant on complex formation show that extensive charge rearrangement occurs upon formation of the complexes. This, in conjunction with the sizable dissociation energy, suggests that the Ar-Cu bonds in these complexes are weakly covalent. The rotational spectrum of CuF has also been reinvestigated to improve the hyperfine constants. (C) 2000 American Institute of Physics. [S0021-9606(00)00521-3].},
	keywords = {2ND, ARGON VANDERWAALS COMPLEX, ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, DER-WAALS, FOURIER-TRANSFORM SPECTROSCOPY, GAUSSIAN-BASIS SETS, ROTATIONAL SPECTRUM, STATES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000087139700021},
	author = {Evans, C. J. and Gerry, M. C. L.}
}
@article {4796,
	title = {Noble gas-metal chemical bonding: the microwave spectra, structures and hyperfine constants of Ar-AuF and Ar-AuBr},
	journal = {Physical Chemistry Chemical Physics},
	volume = {2},
	number = {18},
	year = {2000},
	note = {ISI Document Delivery No.: 353RKTimes Cited: 47Cited Reference Count: 33},
	pages = {3943-3948},
	type = {Article},
	abstract = {The rotational spectra of the complexes Ar-AuF and Ar-AuBr have been observed in the frequency range 7-22 GHz using a pulsed-jet cavity Fourier transform microwave spectrometer. Both complexes are linear and rather rigid in the ground vibrational state, with the Ar-Au stretching frequency estimated as similar to 200 cm(-1). Isotopic data have been used to calculate an r(0) structure for Ar-AuBr while for Ar-AuF only an estimation of the r(0) geometry could be made. Ab initio calculations at the MP2 level of theory model the geometries and stretching frequencies well and predict an Ar-Au bond energy in Ar-AuF of similar to 60 kJ mol(-1). The Au nuclear quadrupole coupling constant changes significantly on complex formation, indicating extensive charge arrangement. This in conjunction with the large dissociation energy and ab initio results show that the Ar-Au bonds in these complexes are weakly covalent in nature.},
	keywords = {ARGON, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, FOURIER-TRANSFORM SPECTROSCOPY, GAUSSIAN-BASIS SETS, NQR, RAMAN, ROTATIONAL SPECTRUM, STATES},
	isbn = {1463-9076},
	url = {<Go to ISI>://000089289100001},
	author = {Evans, C. J. and Rubinoff, D. S. and Gerry, M. C. L.}
}
@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 {4502,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {77},
	number = {1},
	year = {1999},
	note = {ISI Document Delivery No.: 185AQTimes Cited: 10Cited Reference Count: 25},
	month = {Jan},
	pages = {24-27},
	type = {Article},
	abstract = {Our procedure for calculating core-electron binding energies (CEBEs), based on the unrestricted generalized transition state model using B88/P86 functional, was extended to boron-containing molecules. Both unsealed (cc-pVTZ, cc-pVQZ, cc-pV5Z) and scaled (scaled-pVTZ and scaled-pVQZ) basis sets were used. The average absolute deviation from experiment for boron CEBEs with the scaled-pVTZ basis set was found to be 0.24 eV, compared to 0.23 eV for the much larger cc-pV5Z basis set.},
	keywords = {APPROXIMATION, ATOMS, BORON, core-electron binding energies, DFT, GAUSSIAN-BASIS SETS, ISOMERS},
	isbn = {0008-4042},
	url = {<Go to ISI>://000079646300004},
	author = {Cavigliasso, G. and Chong, D. P.}
}
@article {4501,
	title = {Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach},
	journal = {Journal of Chemical Physics},
	volume = {111},
	number = {21},
	year = {1999},
	note = {ISI Document Delivery No.: 255TCTimes Cited: 34Cited Reference Count: 52},
	month = {Dec},
	pages = {9485-9492},
	type = {Article},
	abstract = {A procedure for calculating core-electron binding energies (CEBEs), based on a total-energy difference approach within Kohn-Sham density functional theory, was investigated. Ten functional combinations and several basis sets (including unscaled, scaled, and core-valence correlated functions) were studied using a database of reliable observed CEBEs. The functionals designed by Perdew and Wang (1986 exchange and 1991 correlation) were found to give the best performance with an average absolute deviation from experiment of 0.15 eV. The scaled basis sets did not perform satisfactorily, but it was found that the core-valence correlated cc-pCVTZ basis functions were an excellent alternative to the cc-pV5Z set as they provided equally accurate results and could be applied to larger molecules. (C) 1999 American Institute of Physics. [S0021-9606(99)30742-X].},
	keywords = {APPROXIMATION, CALCULATIONS, CORRELATED MOLECULAR, EXCHANGE-ENERGY, GAS, GAUSSIAN-BASIS SETS, METHANE, MODEL MOLECULES, POLYACRYLONITRILE, RAY PHOTOELECTRON-SPECTRA, ZETA BASIS-SET},
	isbn = {0021-9606},
	url = {<Go to ISI>://000083685400006},
	author = {Cavigliasso, G. and Chong, D. P.}
}
@article {4391,
	title = {Valence orbital electron momentum distributions for oxygen: comparison of EMS measurements with theory},
	journal = {Chem. Phys.},
	volume = {230},
	number = {2-3},
	year = {1998},
	note = {ISI Document Delivery No.: ZR243Times Cited: 19Cited Reference Count: 72},
	month = {May},
	pages = {153-186},
	type = {Article},
	abstract = {<p>The valence shell binding energy spectra and orbital electron momentum profiles of O-2 have been measured by energy dispersive multichannel electron momentum spectroscopy at an impact energy of 1200 eV + binding energy. The effects of electron correlation on the valence binding energy spectrum are investigated using multi-reference singles and doubles configuration interaction calculations. The presently reported experimental momentum profiles of O-2 display considerably improved statistics compared with previously published EMS results. The measured momentum profiles are compared with cross sections calculated using both unrestricted and restricted open shell Hartree-Fock methods with basis sets ranging from minimal to near Hartree-Fock limit in quality. In addition, the effects of correlation and relaxation on the calculated momentum profiles are investigated using multi-reference singles and doubles configuration interaction calculations of the full ion-neutral overlap distributions. Electron correlation effects in the ground state are further examined using several density functional approaches for the momentum profiles. The present EMS measurements and MRSD-CI calculations clearly show that the binding energy peak at similar to 27.3 eV has significant contributions from both (4) Sigma(u)(-) and (2) Sigma(u)(-) processes in contrast to earlier assignments which have attributed this peak to the C-2 Sigma(u)(-) State alone. Similarly, the binding energy peak at 33 eV is shown to be due to (2) Sigma(u)(-) rather than earlier assignments of (2) Pi(u) character. (C) 1998 Elsevier Science B.V. All rights reserved.</p>},
	keywords = {CALCULATIONS, CONFIGURATION-INTERACTION CALCULATIONS, CORRELATED MOLECULAR, CORRELATION ENERGIES, DENSITY-FUNCTIONAL THEORY, DFT calculations, GAUSSIAN-BASIS SETS, HARTREE-FOCK LIMIT, OPEN-SHELL MOLECULES, PHOTOELECTRON-SPECTROSCOPY, PHOTOIONIZATION CROSS-SECTIONS},
	isbn = {0301-0104},
	url = {<Go to ISI>://000073954600002},
	author = {Rolke, J. and Zheng, Y. and C. E. Brion* and Wang, Y. A. and Davidson, E. R.}
}
@article {3275,
	title = {COMPLETENESS PROFILES OF ONE-ELECTRON BASIS-SETS},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {73},
	number = {1},
	year = {1995},
	note = {ISI Document Delivery No.: QK176Times Cited: 21Cited Reference Count: 28},
	month = {Jan},
	pages = {79-83},
	type = {Article},
	abstract = {The completeness profile is used to provide a visual assessment of the quality of one-electron basis sets. The approach is illustrated by examples of a number of basis sets for the carbon atom. New insight is gained regarding the superiority of spin density calculations using Chipman{\textquoteright}s basis sets.},
	keywords = {ATOMS, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, HYPERPOLARIZABILITIES, INFORMATION, LOCAL-DENSITY, MOMENTUM SPACE PROPERTIES, ONE-ELECTRON BASIS SETS, ORBITALS, POLARIZABILITIES, SPIN-DENSITIES, THEORETIC APPRAISAL},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1995QK17600011},
	author = {Chong, D. P.}
}
@article {3281,
	title = {DENSITY-FUNCTIONAL CALCULATIONS OF FERMI CONTACT HYPERFINE COUPLING PARAMETERS},
	journal = {Chemical Physics Letters},
	volume = {234},
	number = {4-6},
	year = {1995},
	note = {ISI Document Delivery No.: QK799Times Cited: 29Cited Reference Count: 31},
	month = {Mar},
	pages = {405-412},
	type = {Article},
	abstract = {Fermi contact parameters are calculated with a range of one-particle basis sets and functionals. The parameters are determined at all nuclei in the following eleven radicals: C2H3, C2H2F, CH, NH+, NH, OH+, OH, FH, FF-, CN, NO2. Results show that using Becke{\textquoteright}s new three-parameter exchange functional leads to improved agreement with experiment.},
	keywords = {ACCURATE, APPROXIMATION, CORRELATED MOLECULAR CALCULATIONS, DOUBLE-RESONANCE, EXCHANGE-ENERGY, GAUSSIAN-BASIS SETS, MAGNETIC-RESONANCE SPECTRUM, optical, SPECTROSCOPY, TRANSITION},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1995QK79900022},
	author = {Cohen, M. J. and Chong, D. P.}
}
@article {3503,
	title = {Momentum Profiles for Open-Shell Molecules: Studies of the HOMO{\textquoteright}s of NO, O<sub>2</sub>, and NO<sub>2</sub> by Electron Momentum Spectroscopy and SCF, Post-Hartree-Fock and DFT Calculations},
	journal = {Chem. Phys.},
	volume = {201},
	number = {1},
	year = {1995},
	note = {ISI Document Delivery No.: TH205Times Cited: 29Cited Reference Count: 74},
	month = {Dec},
	pages = {1-21},
	type = {Article},
	abstract = {<p>Measurements of the outermost valence electron orbital momentum profiles of the open shell molecules NO, O-2 and NO2 have been obtained using electron momentum spectroscopy (EMS). The presently reported experimental momentum profiles of NO and O-2 display much improved statistics compared with previously published EMS results while the data for the HOMO of NO, is the first reported. In the case of NO, the present measurements are considerably different from previous results and these differences appear to be due to the presence of NO2 impurities in the previous work. The EMS measurements provide a stringent test of basis set effects and the quality of ab initio methods in the description of these open shell systems. The experimental momentum profiles have been compared with theoretical spherically averaged momentum profiles from several basis sets calculated at the level of the target Hartree-Fock approximation (THFA) with a range of basis sets using both unrestricted Hartree-Fock (UHF) and restricted open shell Hartree-Fock (ROHF) methods. Various configuration interaction calculations such as multi-reference singles and doubles configuration interaction (MRSD-CI), averaged coupled pair functional (ACPF) and quasi-degenerate variational perturbation theory (QDVPT) calculations of the full ion-neutral overlap amplitude have also been compared to experiment to investigate the effects of electron correlation and relaxation. The experimental momentum profiles have further been compared to calculations at the level of the target Kohn-Sham approximation (TKSA) using density functional theory (DFT) with the local density approximation and also with gradient corrected exchange-correlation potentials. In addition to momentum profiles, other electronic properties such as total energies, dipole moments, quadrupole moments and values of the electronic spatial extent have been calculated by the various theoretical methods and compared to experimental values.</p>},
	keywords = {CORRELATED WAVEFUNCTIONS, CORRELATION ENERGIES, density, DIPOLE-MOMENT, EXCHANGE-ENERGY, GAUSSIAN-BASIS SETS, NITRIC-OXIDE, VALENCE ORBITALS, VARIATIONAL PERTURBATION-THEORY, WAVE-FUNCTIONS},
	isbn = {0301-0104},
	url = {<Go to ISI>://A1995TH20500001},
	author = {Rolke, J. and Cann, N. and Zheng, Y. and Hollebone, B. P. and C. E. Brion* and Wang, Y. A. and Davidson, E. R.}
}
@article {2960,
	title = {FIRST SPECTROSCOPIC EVIDENCE FOR A MUONIUM-CONTAINING MOLECULE - NEMU-ASTERISK CHEMILUMINESCENCE},
	journal = {Journal of Chemical Physics},
	volume = {101},
	number = {2},
	year = {1994},
	note = {ISI Document Delivery No.: NW979Times Cited: 4Cited Reference Count: 102},
	month = {Jul},
	pages = {1202-1218},
	type = {Review},
	abstract = {Evidence for the formation of NeMu*, an isotopic analog of the Rydberg molecule NeH*, has been obtained from the observation of chemiluminescent emission in the near-infrared region. This is the first spectroscopic detection of a muonium-containing molecule. NeMu* was formed by stopping a 4 MeV muon (mu(+)) beam in a target vessel containing 1-6 atm of Ne and. similar to 1 Torr Ar. The wavelength spectrum of the emission, from similar to 680-1000 nm, was measured, using a variable-wavelength filter, with a resolution of +/-12.5 nm. Lower resolution spectra were also taken with a series of long pass filters. A complete histogram of photon events vs time was collected for each wavelength. Two strong transitions are observed, centered at 818 and 943 nm. Identification of NeMu* was made by a comparison of the experimental spectrum with a simulated spectrum based on detailed ad initio calculations, extended to higher excitation levels than had heretofore been reported. Both experimental and theoretical results are reported here. Although the mechanism by which the emitting states in NeMu* are formed remains unclear, radiolysis effects appear to play a dominant role, indicating that NeMu(+) (the product of muon thermalization in Ne) undergoes charge exchange with metastable Ar* and/or is neutralized by a spur electron, both species produced during the slowing down of the high energy muon.},
	keywords = {2-SIGMA-2-SIGMA TRANSITIONS, CHARGE-EXCHANGE COLLISIONS, COMPETING PROCESSES, DISSOCIATION, EMISSION-SPECTRA, EXCITED-STATES, GAUSSIAN-BASIS SETS, radiative, RARE-GAS HYDRIDES, REACTION-KINETICS, Rydberg states},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994NW97900034},
	author = {Baer, S. and Fleming, Donald G. and Sloan, J. J. and Arseneau, D. J. and Kolbuszewski, M. and Wright, J. and Senba, M. and Pan, J. J. and Snooks, R.}
}
