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A new representation of the dispersion interaction

journal contribution
posted on 2000-01-01, 00:00 authored by Matt HodgesMatt Hodges, A J Stone
The conventional formulation of the dispersion energy as a power series in R −1 with damping at small R is re-examined. Symmetry-adapted and intermolecular perturbation theory calculations have been performed and compared for the argon dimer. We show that conventional Tang-Toennies damping functions fit the data better when exchange as well as charge-overlap effects are included. We also construct a new representation of the dispersion energy which provides a more accurate, but still quite compact, description of the dispersion energy, and suggest several simpler forms which would be suitable for describing dispersion more accurately in larger systems. Some preliminary results for the HF dimer are also described.

History

Journal

Molecular physics

Volume

98

Issue

5

Pagination

275 - 286

Publisher

Taylor & Francis

Location

Abingdon, Eng.

ISSN

0026-8976

eISSN

1362-3028

Language

eng

Publication classification

C1.1 Refereed article in a scholarly journal

Copyright notice

2000, Taylor & Francis