@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 = {://000168441400004},
author = {Reynard, L. M. 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 = {://000087139700021},
author = {Evans, C. J. and Gerry, M. C. L.}
}