A NEW GEOMETRICALLY BASED INTEGRAL-EQUATION HIERARCHY FOR HARD-SPHERE SYSTEMS .2. PAIR AND TRIPLET BACKGROUND CORRELATION-FUNCTIONS

被引：10

作者：

SMITH, WR ^{[1
]}

LABIK, S ^{[1
]}

MALIJEVSKY, A ^{[1
]}

SEDLBAUER, J ^{[1
]}

机构：

[1] INST CHEM TECHNOL,DEPT CHEM PHYS,CR-16628 PRAGUE,CZECH REPUBLIC

来源：

MOLECULAR PHYSICS | 1994年 / 83卷 / 06期

关键词：

D O I：

10.1080/00268979400101891

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：

A new exact hierarchy of integral equations is used for the background correlation functions of hard-sphere systems (Labik, S., Malijevsky, A. and Smith, W. R., 1994, Molec. Phys., 83, 983) to calculate the pair and triplet background correlation functions. Also, a new computer simulation method is introduced to calculate the derivative of the background pair correlation function with respect to distance, and use it to calculate this derivative at the contact distance. These results are compared with those of computer simulations and other theories, and it is found that the results using the second-order closure with the hierarchy are generally quite accurate, and are better than those of all other theories except the PY3 theory.

引用

页码：1223 / 1231

页数：9

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