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

Tomonari Sumi, Hideo Sekino

研究成果査読

19 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号034509
ジャーナルJournal of Chemical Physics
125
3
DOI
出版ステータスPublished - 2006
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学一般
  • 物理化学および理論化学

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