## Abstract Presenting a relatively simple __ab initio__ method to calculate full van der Waals interaction potentials between molecules, we give rules for the optimization of basis functions which permit the reliable evaluation of second order long range interactions. Closed expressions for the lo
New expressions for interactions between anisotropic molecules
β Scribed by P.J. Stiles
- Book ID
- 103016451
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 493 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Spl~ero'i~~ harmonics are used to construct a iie!v form~i~m fo: ele&&fic intkctions between molecules in geom-. etries with ne&iblc orbital overlap. The spheroidal dipoku exprcsiion is shown to be superior in certain important respects to the COnVEntiOnd cii+lar famula if either molccuIa is non-spherical in shape.
π SIMILAR VOLUMES
Different choices of effective interactions and operators are related to each other and to definitions given in the literature. Perturbation expansions are given, and the degree of complexity in evaluating terms of a given order is exhibited. The application of Pad& approximants to different choices
An expression for the intermoIecular dispersion potential describing the interaction between linear and spherical molecules is derived. All terms up to R-' have been included and a specific calculation performed for the Pairs HCl -He. HCI -Ie end HCI -Ar. A comparison is made with the corresponding