@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 = {://000223234200017},
author = {Cooke, S. A. and Gerry, M. C. L.}
}
@article {2988,
title = {{LOCAL-DENSITY STUDIES OF DIATOMIC AB MOLECULES, A},
journal = {Chemical Physics Letters},
volume = {220},
number = {1-2},
year = {1994},
note = {ISI Document Delivery No.: NC824Times Cited: 37Cited Reference Count: 34},
month = {Mar},
pages = {102-108},
type = {Article},
abstract = {The spectroscopic constants and charge distribution for the ground states of 36 diatomic molecules containing C to F and Si to Cl atoms have been studied with the deMon density functional program, using the local density approximation and large basis sets. For each species, we computed the energy and dipole moment at 13 or more internuclear separations R. These energies were fitted to polynomials in R - R(e) by least squares, with the value of R(e) determined by iteration. The extracted coefficients were used to compute spectroscopic constants. The average absolute deviations from experiment were found to be 0.0084 angstrom for R(e), 29 cm-1 for omega(e), 1.11 cm-1 for omega(e)x(e), 0.59 x 10(-3) cm-1 for alpha(e), and 1.4 eV for D0. The net charges from Mulliken population analysis and the dipole moments for the heteronuclear diatomic molecules are discussed in relationship to the electronegativities of the elements. The average absolute difference between mu(upsilon=0)calc and mu(upsilon=0)obs is 0.15 D. Unusual charge distributions were found in CF, NF, OF, CCl, NCl, and OCl.},
keywords = {APPROXIMATION, ELECTRIC-DIPOLE MOMENT, ENERGY, FUNCTIONAL METHODS, intensities, POLARIZABILITIES},
isbn = {0009-2614},
url = {://A1994NC82400018},
author = {Chong, D. P.}
}