Ab initio calculations of multipole moments, polarizabilities and isotropic long range interaction coefficients for dimethylether, methanol, methane, and water

C. Huiszoon*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

78 Citations (Scopus)

Abstract

Multipole moments, up to and including 1= 6, and multipole polarizabilities up to and including I + I’ = 6, have been calculated, for the molecules dimethylether, methanol, methane and water, from LCAO-SCF wavefunc-tions using an AO basis set of DZ quality augmented with double d-polarization functions at the non-hydrogen-, and p-polarization functions at the hydrogen atoms. The polarizabilities were obtained using Rayleigh-Schrödinger perturbation theory and the non-empirical Unsold method. The long range isotropic coefficients, C6, C8, and C10 have been calculated for all ten types of interactions between the four molecular species. For the interaction between like molecules an effective C6 coefficient has been derived for comparison with experiment. The agreement between calculated values and experimental data, as far as available, is satisfactory.

Original languageEnglish
Pages (from-to)865-885
Number of pages21
JournalMolecular physics
Volume58
Issue number5
DOIs
Publication statusPublished - 10 Aug 1986

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