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

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. (C) 2003 Elsevier B.V. All rights reserved.