期刊
CANADIAN JOURNAL OF CHEMISTRY
卷 85, 期 10, 页码 724-737出版社
CANADIAN SCIENCE PUBLISHING
DOI: 10.1139/V07-057
关键词
alkenes; dipole properties; pseudo-states; dipole-dipole and triple-dipole dispersion energies; long-range additive; non-additive interaction energies
A recommended isotropic dipole oscillator strength distribution (DOSD) has been constructed for the ethylene molecule through the use of quantum mechanical constraint techniques and experimental dipole oscillator strength (DOS) data; the DOS data employed are recent experimental results not available at the time of the original constrained DOSD analysis of this molecule. The constraints are furnished by molar refractivity data and the Thomas-Reiche-Kuhn sum rule. The DOSD is used to evaluate a variety of isotropic dipole oscillator strength sums, logarithmic dipole oscillator strength sums, and mean excitation energies for ethylene. Pseudo-DOSDs for this molecule, and for propene and 1-butene, which are based on an earlier constrained DOSD analysis for these molecules, are developed. They are used to obtain reliable results for the isotropic dipole-dipole dispersion-energy coefficients C-6, for the interactions of the alkenes with each other and with 47 other species, and the triple-dipole dispersion-energy coefficients C-9 for interactions involving any triple of molecules taken from ethylene, propene, and 1-butene.
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