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Symbolic computation of the pair-distribution function for hard-sphere systems in the whole r-range

✍ Scribed by C.F. Strnadl

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 523 KB
Volume: 75
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(93)90163-7

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✦ Synopsis

We present an algorithm for the symbolic computation of the pair-distribution function g(r) for arbitrary r-values of a one-component hard-sphere (HS) system within the Percus-Yevick approximation and of a hard-sphere Yukawa system within the mean-spherical approximation (MSA). The algorithm itself is formulated in a general way with examples given in the symbolic programming language of Mathematica. It is shown that (I) for very close packed HS systems (i.e. for packing fractions ~ 0.4), and (ii) for only weakly screened hard-sphere Yukawa systems in the MSA the contributions of shells with r 7o~to integrals involving factors of [g(r) -1] can be effectively accounted with by using the numerical results of the algorithm.

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