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

T. Sumi; T. Imai; F. Hirata

doi:10.1063/1.1401824

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

T. Sumi, T. Imai, F. Hirata

Research output: Contribution to journal › Article › peer-review

18 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 language	English
Pages (from-to)	6653-6662
Number of pages	10
Journal	Journal of Chemical Physics
Volume	115
Issue number	14
DOIs	https://doi.org/10.1063/1.1401824
Publication status	Published - Oct 8 2001
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1401824

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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.",

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AU - Hirata, F.

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

Abstract

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