An interaction site model integral equation study of molecular fluids explicitly considering the molecular orientation

Tomonari Sumi, Hideo Sekino

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Abstract

We implemented an interaction site model integral equation for rigid molecules based on a density-functional theory where the molecular orientation is explicitly considered. In this implementation of the integral equation, multiple integral of the degree of freedom of the molecular orientation is performed using efficient quadrature methods, so that the site-site pair correlation functions are evaluated exactly in the limit of low density. We apply this method to C12, HCl, and H2O molecular fluids that have been investigated by several integral equation studies using various models. The site-site pair correlation functions obtained from the integral equation are in good agreement with the one from a simulation of these molecules. Rotational invariant coefficients, which characterize the microscopic structure of molecular fluids, are determined from the integral equation and the simulation in order to investigate the accuracy of the integral equation.

Original languageEnglish
Article number034509
JournalThe Journal of Chemical Physics
Volume125
Issue number3
DOIs
Publication statusPublished - 2006
Externally publishedYes

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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