@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 {823,
	title = {Insights into the xenon-silver halide interaction from a rotational spectroscopic study of XeAgF and XeAgCl},
	journal = {Physical Chemistry Chemical Physics},
	volume = {6},
	number = {13},
	year = {2004},
	note = {ISI Document Delivery No.: 842YUTimes Cited: 25Cited Reference Count: 55},
	month = {Jul},
	pages = {3248-3256},
	type = {Article},
	abstract = {XeAgF and XeAgCl have been prepared by laser ablation of Ag metal in the presence of xenon and SF6 or xenon and Cl-2, respectively. Rotational spectra for 12 isotoporners of XeAgF and 16 isotopomers of XeAgCl have been recorded. Analysis of the spectra indicates that (i) both chemical systems are unusually strongly bound compared to conventional van der Waals complexes, (ii) significant charge rearrangement occurs at the xenon nucleus upon formation of both XeAgF and XeAgCl as shown by the Xe-131 nuclear quadrupole coupling constants and (iii) in both XeAgF and XeAgCl the Xe-Ag distance is small compared to the sum of the Xe van der Waals radius and the Ag+ ionic radius. An ab initio study of the two species has been performed. The combined experimental and theoretical investigations indicate that the Xe-Ag interaction is not easily described, but that there is some evidence for weak chemical bonding.},
	keywords = {BASIS-SETS, CL, COMPLEXES, GROUND-STATE, HYPERFINE CONSTANTS, KR, LASER-ABLATION, MICROWAVE-SPECTRA, MOLECULAR-STRUCTURES, PSEUDOPOTENTIALS},
	isbn = {1463-9076},
	url = {<Go to ISI>://000223041400007},
	author = {Cooke, S. A. and Gerry, M. C. L.}
}
@article {943,
	title = {Rotational spectra, structures, hyperfine constants, and the nature of the bonding of KrCuF and KrCuCl},
	journal = {Inorganic Chemistry},
	volume = {43},
	number = {13},
	year = {2004},
	note = {ISI Document Delivery No.: 831AQTimes Cited: 32Cited Reference Count: 76},
	month = {Jun},
	pages = {3871-3881},
	type = {Article},
	abstract = {Rotational spectra of KrCuF and KrCuCl have been measured in the frequency range 8-18 GHz, using a pulsed jet cavity Fourier transform microwave spectrometer. The molecules were prepared by ablating Cu metal with a pulsed Nd:YAG laser (1064 nm) and allowing the plasma to react with appropriate precursors (Kr plus SF6 or Cl-2) contained in the backing gas of the jet (Ar or Kr). Rotational constants, internuclear distances, vibration frequencies, and 83 Kr, Cu, and Cl nuclear quadrupole coupling constants have all been evaluated, The Kr-Cu bonds are short and the complexes are rigid. The Kr-83 coupling constant of KrCuF is large (128.8 MHz). The Cu nuclear quadrupole coupling constants differ radically from those of uncomplexed CuF and CuCl molecules. The results are supported by those of ab initio calculations, which have also yielded Mulliken populations, MOLDEN plots of valence molecular orbitals and Laplace concentrations, and electron localization functions. The results are consistent with those reported earlier for other noble gas-noble metal halide complexes. The results have been used to assess the nature of the bonding in the complexes and have produced good evidence for weak noble gas-noble metal chemical bonding.},
	keywords = {CHEMICAL-BONDS, DIPOLE MOMENTS, ELECTRIC-RESONANCE METHOD, FOURIER-TRANSFORM SPECTROSCOPY, GAUSSIAN-BASIS, MICROWAVE-SPECTRA, MOLECULAR CALCULATIONS, NUCLEAR-QUADRUPOLE MOMENTS, SETS, SUBMILLIMETER-WAVE SPECTRA, VANDERWAALS COMPLEX},
	isbn = {0020-1669},
	url = {<Go to ISI>://000222165700023},
	author = {Michaud, J. M. and Cooke, S. A. and Gerry, M. C. L.}
}
@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 {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 {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 {3785,
	title = {Density functional computations of the dipole moment derivatives for halogenated silanes},
	journal = {Theochem-Journal of Molecular Structure},
	volume = {363},
	number = {1},
	year = {1996},
	note = {ISI Document Delivery No.: UH856Times Cited: 1Cited Reference Count: 49},
	month = {Mar},
	pages = {115-124},
	type = {Article},
	abstract = {Electric dipole moments for the equilibrium molecular structures and their derivatives along the symmetry coordinates of vibration were computed for SiH2F2, SiD2F2, SiH2Cl2, SiD2Cl2, SiH3F, SiD3F, SiH3Cl, SiD3Cl, SiHF3, SiDF3, SiHCl3, SiDCl3, SIFCl3, SiF3Cl, SiF4 and SiCl4 by means of the deMon density functional program (A. St-Amant and D. R. Salahub, Chem. Phys. Lett., 169 (1990) 387). Satisfactory agreement was found between the experimental and computed dipole moments for the equilibrium molecular structures. Perfect agreement was found between the rotational corrections to the dipole moment derivatives calculated by deMon and those obtained independently from the orthogonality relationships between the symmetry coordinates and the rotational coordinates. Derivatives of the dipole moments were transformed into the representation of the normal coordinates of vibration and the results were compared with the experimental data which are available on the infrared intensities of fundamental bands.},
	keywords = {ABINITIO, density functional computations, DIPOLE MOMENT DERIVATIVES, GEOMETRIES, HALIDES, halogenated, METHANE, MICROWAVE-SPECTRA, MOLECULAR-STRUCTURES, QUADRUPOLE COUPLING-CONSTANTS, SILANES, SILYL, TRICHLOROSILANE, VIBRATIONAL-SPECTRA},
	isbn = {0166-1280},
	url = {<Go to ISI>://A1996UH85600010},
	author = {Papousek, D. and Papouskova, Z. and Chong, D. P.}
}
