Non-spherical bridge function theory of molecular fluids
作者:
S. Labík,
W.R. Smith,
R. Pospísil,
A. Malijevsky¯,
期刊:
Molecular Physics
(Taylor Available online 1990)
卷期:
Volume 69,
issue 4
页码: 649-660
ISSN:0026-8976
年代: 1990
DOI:10.1080/00268979000100481
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A new theory based on the Ornstein-Zernike integral equation and applicable to any hard-body molecular fluid is proposed. The theory approximates the bridge function of the molecular fluid by the hard-sphere bridge function with an angular-dependent hard-sphere diameter. The theory is tested on the homonuclear hard-dumbell system over a wide range of elongations and densities. The predicted compressibility factors are numerically indistinguishable from available computer simulation results and the theory also gives a very good description of the pair distribution function, as represented both by the spherical harmonic expansion coefficients and by the site-site distribution functions.
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