CALCULATION OF THE HARD-SPHERE RADIAL-DISTRIBUTION FUNCTION

被引:7
作者
GOODWIN, SP
BOUGHEY, JD
HERITAGE, JR
机构
[1] BP Research, Sunbury-on-Thames, Middlesex
关键词
D O I
10.1080/00268979200100691
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We describe a recursive formula for calculating the hard sphere radial distribution function under the Percus-Yevick approximation. It provides a simple and exact way to evaluate the expressions arising in Wertheim's solution of the hard sphere radial distribution function. The method does not increase in complexity at large distances. It has been used to evaluate the function at distances up to 20 times the hard sphere diameter. The same recursive formula can be applied to calculate derivatives of the distribution function which are useful in the thermodynamic analysis of equations of state obtained from perturbation theories.
引用
收藏
页码:917 / 923
页数:7
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