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Integral equation theory of distributed partial wave basis: application to molecular liquids

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
384
Identifiers
DOI: 10.1016/j.cplett.2003.12.053

Abstract

Abstract We apply the integral equation theory based on the distributed partial wave expansion to molecular liquids. Improvements in the present study consist of: (1) an orientational-dependent closure relation using the two-dimensional Lebedev quadrature, (2) small- k expansions of distributed partial functions and their projections, and (3) a renormalized formula for charged molecular systems. We examine the method in the calculations of tetrahedral model and non-polar/polar diatomic fluids.

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