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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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