@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 {1088,
	title = {The influence of nuclear volume and electronic structure on the rotational energy of platinum monoxide, PtO},
	journal = {Physical Chemistry Chemical Physics},
	volume = {7},
	number = {12},
	year = {2005},
	note = {ISI Document Delivery No.: 942UOTimes Cited: 11Cited Reference Count: 56},
	month = {Jun},
	pages = {2453-2459},
	type = {Article},
	abstract = {The pure rotational spectra of seven isotopic species of platinum monoxide have been measured with a cavity pulsed jet Fourier-transform microwave spectrometer. The molecules were prepared by laser ablation of Pt foil in the presence of O-2 and stabilized in a supersonic jet of argon. A multi-isotopomer Dunham-type analysis of the spectra produced values for Y-01 and Y-11, along with unusually large values for Born-Oppenheimer breakdown (BOB) parameters for both Pt and O atoms. The values of the BOB parameters have been rationalized in terms of the molecular electronic structure and finite nuclear size (field shift) effects. A large negative Pt-195 effective nuclear spin-rotation constant has been rationalized in terms of the electron-nucleus dipole dipole hyperfine constant. Precise internuclear separations have been evaluated.},
	keywords = {COUPLING CASE C, DIATOMIC-MOLECULES, DIPOLE MOMENT, DUNHAM COEFFICIENTS, EMISSION-SPECTRUM, FIELD SHIFT, FOURIER-TRANSFORM SPECTROSCOPY, GROUND-STATE, HYPERFINE CONSTANTS, PB-CHALCOGENIDES},
	isbn = {1463-9076},
	url = {<Go to ISI>://000230308600007},
	author = {Cooke, S. A. and Gerry, M. C. L.}
}
@article {1089,
	title = {Pure rotational spectra of LuF and LuCl},
	journal = {Physical Chemistry Chemical Physics},
	volume = {7},
	number = {13},
	year = {2005},
	note = {ISI Document Delivery No.: 938CUTimes Cited: 8Cited Reference Count: 56},
	pages = {2570-2578},
	type = {Article},
	abstract = {The pure rotational spectra of two isotopic species of LuF and three of LuCl have been measured in the frequency range 5-17 GHz using a cavity pulsed jet Fourier transform microwave spectrometer. The samples were prepared by laser ablation of Lu metal in the presence of SF6 or Cl-2, and stabilized in supersonic jets of Ar. Spectra of molecules in states having v = 0, 1, and 2 have been measured, to produce rotational constants and centrifugal distortion constants, along with hyperfine constants for all the nuclei. Dunham-type. fits for LuCl produced a Born-Oppenheimer breakdown parameter for Cl. Although a theoretical calculation showed that Lu in LuCl should have a significant field shift effect parameter, it could not be determined from the spectrum. Equilibrium internuclear distances, re, and dissociation energies have been evaluated for both molecules. The nuclear quadrupole coupling constants are discussed in terms of the molecular electronic structure.},
	keywords = {BORN-OPPENHEIMER APPROXIMATION, DIATOMIC-MOLECULES, DUNHAM COEFFICIENTS, FIELD SHIFT, HYPERFINE CONSTANTS, ISOTOPE DEPENDENCE, METAL-POOR, NEUTRON-CAPTURE ELEMENTS, NUCLEAR-CHARGE RADII, TRANSFORM MICROWAVE SPECTROSCOPY},
	isbn = {1463-9076},
	url = {<Go to ISI>://000229978300005},
	author = {Cooke, S. A. and Krumrey, C. and Gerry, M. C. L.}
}
@article {825,
	title = {The calculation of field shift effects in the rotational spectra of heavy metal-containing diatomic molecules using density functional theory: comparison with experiment for the Tl-halides and Pb-chalcogenides},
	journal = {Chemical Physics},
	volume = {298},
	number = {1-3},
	year = {2004},
	note = {ISI Document Delivery No.: 778AHTimes Cited: 11Cited Reference Count: 68},
	month = {Mar},
	pages = {205-212},
	type = {Article},
	abstract = {The electron densities at the Tl nucleus in T1X (where X = F, Cl, Br and I) and at the Pb nucleus in PbY (where Y = O, S, Se, Te) have been calculated using density functional theory. From these quantities the molecular field shift parameter, V-01(i) (i = Pb or Tl), in each diatomic molecule may be derived. The results show a good comparison with experimental data. In the course of this work various other spectroscopic constants have been calculated for these two classes of compounds and in so doing the performance of several model Hamiltonians and basis sets has been evaluated. Using the method developed here, field shift effects in a small number of other heavy metal-containing diatomic molecules have been evaluated and a tentative explanation for the trends observed is given. (C) 2003 Elsevier B.V. All rights reserved.},
	keywords = {BORN-OPPENHEIMER APPROXIMATION, CORRECT ASYMPTOTIC-BEHAVIOR, CORRELATION-ENERGY, DUNHAM COEFFICIENTS, EXCHANGE-CORRELATION FUNCTIONALS, GENERALIZED GRADIENT APPROXIMATION, HYPERFINE CONSTANTS, ISOTOPE DEPENDENCE, ORDER, REGULAR APPROXIMATION, STATES},
	isbn = {0301-0104},
	url = {<Go to ISI>://000189216600022},
	author = {Cooke, S. A. and Gerry, M. C. L. and Chong, D. P.}
}
@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 {822,
	title = {Internuclear distance and effects of Born-Oppenheimer breakdown for PtS, determined from its pure rotational spectrum},
	journal = {Journal of Chemical Physics},
	volume = {121},
	number = {8},
	year = {2004},
	note = {ISI Document Delivery No.: 845HYTimes Cited: 13Cited Reference Count: 55},
	month = {Aug},
	pages = {3486-3494},
	type = {Article},
	abstract = {Platinum monosulfide PtS has been prepared in its X0(+) ground electronic state by laser ablation of Pt in the presence of H2S. The rotational spectra of eight isotopic species have been measured with a cavity pulsed jet Fourier-transform microwave spectrometer. Spectral analysis using a multi-isotopomer Dunham-type expression produced values for Y-01, Y-02, Y-11, and Y-21, along with large values for Born-Oppenheimer breakdown (BOB) parameters for both atoms of the molecule. The BOB parameters are rationalized in terms of the molecular electronic structure and nuclear field shift effects. A large negative Pt-195 nuclear spin-rotation constant has been rationalized in terms of the electron-nucleus dipole-dipole hyperfine constant. The equilibrium bond length in the Born-Oppenheimer approximation has been evaluated. (C) 2004 American Institute of Physics.},
	keywords = {BISMUTH IODIDE BII, COUPLING CASE C, DIATOMIC-MOLECULES, DUNHAM COEFFICIENTS, ELECTRIC-DIPOLE MOMENT, EMISSION-SPECTROSCOPY, FIELD SHIFT, FOURIER-TRANSFORM SPECTROSCOPY, HYPERFINE CONSTANTS, NUCLEAR-CHARGE, RADII},
	isbn = {0021-9606},
	url = {<Go to ISI>://000223234200017},
	author = {Cooke, S. A. and Gerry, M. C. L.}
}
@article {1008,
	title = {Microwave spectra and structures of KrAuF, KrAgF, and KrAgBr; Kr-83 nuclear quadrupole coupling and the nature of noble gas-noble metal halide bonding},
	journal = {Journal of the American Chemical Society},
	volume = {126},
	number = {4},
	year = {2004},
	note = {ISI Document Delivery No.: 768GATimes Cited: 42Cited Reference Count: 76},
	month = {Feb},
	pages = {1235-1246},
	type = {Article},
	abstract = {Microwave spectra of the complexes KrAuF and KrAgBr have been measured for the first time using a cavity pulsed jet Fourier transform microwave spectrometer. The samples were prepared by laser ablation of the metal from its solid and allowing the resulting plasma to react with an appropriate precursor (Kr, plus SF6 or Br-2) contained in the backing gas of the jet (usually At). Rotational constants; geometries; centrifugal distortion constants; vibration frequencies; and Au-197, Br-79, and Br-81 nuclear quadrupole coupling constants have all been evaluated. The complexes are unusually rigid and have short Kr-Au and Kr-Ag bonds. The Au-197 nuclear quadrupole coupling constant differs radically from its value in an AuF monomer. In addition Kr-83 hyperfine structure has been measured for KrAuF and the previously reported complex KrAgF. The geometry of the latter has been reevaluated. Large values for the Kr-83 nuclear quadrupole coupling constants have been found for both complexes. Both the Au-197 and Kr-83 hyperfine constants indicate a large reorganization of the electron distribution on complex formation. A thorough assessment of the nature of the noble gas-noble metal bonding in these and related complexes (NgMX; Ng is a noble gas, M is a noble metal, and X is a halogen) has been carried out. The bond lengths are compared with sums of standard atomic and ionic radii. Ab initio calculations have produced dissociation energies along with Mulliken populations and other data on the electron distributions in the complexes. The origins of the rigidity, dissociation energies, and nuclear quadrupole coupling constants are considered. It is concluded that there is strong evidence for weak noble gas-noble metal chemical bonding in the complexes.},
	keywords = {CHEMICAL-BONDS, DIPOLE MOMENT, ELECTRIC-RESONANCE METHOD, GROUND-STATE, HYPERFINE CONSTANTS, MILLIMETER-WAVE, MOLECULAR-CONSTANTS, PURE ROTATIONAL, SPECTRA, SUBMILLIMETER-WAVE SPECTRA, VANDERWAALS COMPLEX},
	isbn = {0002-7863},
	url = {<Go to ISI>://000188534200055},
	author = {Thomas, J. M. and Walker, N. R. and Cooke, S. A. and Gerry, M. C. L.}
}
@article {824,
	title = {The rotational spectrum, nuclear field shift effects, Pt-195 nuclear spin-rotation constant, and electric dipole moment of PtSi},
	journal = {Journal of Molecular Spectroscopy},
	volume = {223},
	number = {2},
	year = {2004},
	note = {ISI Document Delivery No.: 771HGTimes Cited: 11Cited Reference Count: 52},
	month = {Feb},
	pages = {185-194},
	type = {Article},
	abstract = {The pure rotational spectrum of the X(1)Sigma(+) ground electronic state of platinum monosilicide has been measured for nine isotopomers. For the most abundant isotopomer, (PtSi)-Pt-194-Si-28, the J = 1-0 and the J = 2-1 transitions were recorded up to the fourth vibrationally excited state. The data set obtained enabled a multi-isotopomer fit to a Dunham-type expression and the constants Y-01, Y-02, Y-11, Y-21, and Y-31 were determined. In the process of fitting the data it was necessary to include Born-Oppenheimer breakdown correction terms and the values and significance of these terms are discussed. Strong evidence is presented indicating within the rotational spectrum the presence of field shift effects due to the finite size of the Pt nucleus. The nuclear spin-rotation constant, C-I(Pt-195) is found to be 30.98(157)kHz in the ground vibrational state. Hyperfine structure arising from the Si-29 nucleus was not observed. The measurement of Stark shifts in the rotational spectrum of PtSi has enabled the determination of the dipole moments for the (PtSi)-Pt-194-Si-28 and (PtSi)-Pt-196-Si-28 isotopomers. Published by Elsevier Inc.},
	keywords = {BORN-OPPENHEIMER APPROXIMATION, CHARGE RADII, DEPENDENCE, DIATOMIC-MOLECULES, DUNHAM COEFFICIENTS, EXCHANGE, HYPERFINE CONSTANTS, ISOTOPE, STATES, TRANSFORM MICROWAVE SPECTROSCOPY, WAVE SPECTRA},
	isbn = {0022-2852},
	url = {<Go to ISI>://000188779100010},
	author = {Cooke, S. A. and Gerry, M. C. L. and Brugh, D. J. and Suenram, R. D.}
}
@article {3981,
	title = {F-19 spin-rotation constants and shielding tensor of sulphur difluoride from its microwave spectrum},
	journal = {Journal of Chemical Physics},
	volume = {106},
	number = {17},
	year = {1997},
	note = {ISI Document Delivery No.: WV763Times Cited: 12Cited Reference Count: 46},
	month = {May},
	pages = {6916-6922},
	type = {Article},
	abstract = {The microwave spectrum of the unstable molecule sulphur difluoride, SF2, prepared via a pulsed electric discharge in an SF6/OCS mixture, has been measured using a pulsed jet cavity Fourier transform spectrometer. F-19 hyperfine structure has been resolved, and unusually small, negative values have been determined for two of the spin-rotation coupling constants. These constants have been used to calculate the 19F principal, inertial axis nuclear shielding components; the determined paramagnetic shieldings are also unusual and produce a large positive average shielding, sigma(av). The shieldings have been compared with the corresponding constants obtained for OF2, SiF2, and GeF2. The results for SF2 are consistent with values determined from earlier NMR experiments and ab initio calculations. The origin of the unusual shieldings has been found, and is discussed, using a semi-quantitative model, in terms of the geometry and the electronic energy level structure of the molecule. (C) 1997 American Institute of Physics.},
	keywords = {DIPOLE, DISCHARGE, ELECTRONIC-SPECTRUM, GAS-PHASE, HYPERFINE CONSTANTS, INFRARED-SPECTRUM, OXYGEN DIFLUORIDE, SF2, SPECTROSCOPY, SULFUR DIFLUORIDE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1997WV76300014},
	author = {Gatehouse, B. and Muller, H. S. P. and Gerry, M. C. L.}
}
@article {3940,
	title = {Why ALC mu SR is superior for gas-phase radical spectroscopy},
	journal = {Hyperfine Interactions},
	volume = {106},
	number = {1-4},
	year = {1997},
	note = {ISI Document Delivery No.: XB055Times Cited: 9Cited Reference Count: 147th International Conference on Muon Spin Rotation, Relaxation, ResonanceAPR 15-19, 1996NIKKO, JAPANUniv Tokyo, Meson Sci Lab, Inst Phys \& Chem Res, Muon Sci Lab},
	pages = {137-142},
	type = {Proceedings Paper},
	abstract = {ALC mu SR spectra of the muonated ethyl and cyclohexadienyl radicals in the gas phase are reported. They have surprisingly narrow lines for a magnetic resonance type technique under conditions near ambient temperature and near 1 atmosphere pressure. The main reason for this behaviour is the dramatic reduction of electron spin relaxation in high magnetic fields.},
	keywords = {HYPERFINE CONSTANTS, ORGANIC FREE-RADICALS, SPECTRA, SPIN RELAXATION},
	isbn = {0304-3843},
	url = {<Go to ISI>://A1997XB05500019},
	author = {Dilger, H. and Roduner, E. and Stolmar, M. and Reid, I. D. and Fleming, Donald G. and Arseneau, D. J. and Pan, J. J. and Senba, M. and Shelley, M.}
}
