Spherical reference systems for nonspherical hard interactions

G. O. Williams; J. L. Lebowitz; J. K. Percus

doi:10.1021/j150670a008

Spherical reference systems for nonspherical hard interactions

G. O. Williams, J. L. Lebowitz, J. K. Percus

Mathematics

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

Abstract

We investigate the applicability of the median and Barker-Henderson prescriptions for obtaining spherical reference systems for three models: hard linear triatomics, hard heteronuclear dumbbells, and two-component mixtures of hard dumbbells. We propose an empirical method for determining the median potential for systems lacking a high degree of symmetry. For mixtures of hard molecules, we find that both the median and Barker-Henderson prescriptions give rise to approximately additive hard-sphere reference potentials.

Original language	English (US)
Pages (from-to)	6488-6491
Number of pages	4
Journal	Journal of physical chemistry
Volume	88
Issue number	26
DOIs	https://doi.org/10.1021/j150670a008
State	Published - 1984

ASJC Scopus subject areas

Engineering(all)
Physical and Theoretical Chemistry

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title = "Spherical reference systems for nonspherical hard interactions",

abstract = "We investigate the applicability of the median and Barker-Henderson prescriptions for obtaining spherical reference systems for three models: hard linear triatomics, hard heteronuclear dumbbells, and two-component mixtures of hard dumbbells. We propose an empirical method for determining the median potential for systems lacking a high degree of symmetry. For mixtures of hard molecules, we find that both the median and Barker-Henderson prescriptions give rise to approximately additive hard-sphere reference potentials.",

author = "Williams, {G. O.} and Lebowitz, {J. L.} and Percus, {J. K.}",

year = "1984",

doi = "10.1021/j150670a008",

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AU - Lebowitz, J. L.

AU - Percus, J. K.

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AB - We investigate the applicability of the median and Barker-Henderson prescriptions for obtaining spherical reference systems for three models: hard linear triatomics, hard heteronuclear dumbbells, and two-component mixtures of hard dumbbells. We propose an empirical method for determining the median potential for systems lacking a high degree of symmetry. For mixtures of hard molecules, we find that both the median and Barker-Henderson prescriptions give rise to approximately additive hard-sphere reference potentials.

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ER -

Spherical reference systems for nonspherical hard interactions

Abstract

ASJC Scopus subject areas

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