Integral equations for molecular fluids based on the interaction site model: Density-functional formulation

T. Sumi, T. Imai, F. Hirata

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

The derivation of an integral equation for rigid-body molecules was done with respect to site-density distribution function under arbitrary external fields using the density-functional theory. The original Percus idea was extended to molecular fluids using a grand canonical partition function of molecular systems. The site-density integral equation in combination with the extended Percus relation to molecular fluids gave a closure relation of reference interaction site model equation.

Original languageEnglish
Pages (from-to)6653-6662
Number of pages10
JournalJournal of Chemical Physics
Volume115
Issue number14
DOIs
Publication statusPublished - Oct 8 2001
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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