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

Tomonari 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
JournalThe Journal of Chemical Physics
Volume115
Issue number14
DOIs
Publication statusPublished - Oct 8 2001
Externally publishedYes

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Integral equations
integral equations
formulations
Fluids
fluids
rigid structures
Probability density function
closures
Distribution functions
Density functional theory
density distribution
partitions
derivation
distribution functions
interactions
density functional theory
Molecules
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Integral equations for molecular fluids based on the interaction site model : Density-functional formulation. / Sumi, Tomonari; Imai, T.; Hirata, F.

In: The Journal of Chemical Physics, Vol. 115, No. 14, 08.10.2001, p. 6653-6662.

Research output: Contribution to journalArticle

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