STRUCTURE AND PROPERTIES OF THE CF1 CENTRAL FORCE MODEL OF WATER - INTEGRAL-EQUATION THEORY

被引：61

作者：

DUH, DM

PERERA, DN

HAYMET, ADJ

机构：

[1] School of Chemistry, University of Sydney

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 09期

关键词：

D O I：

10.1063/1.468556

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：

The structure and properties of the CF1 central force model of water are studied using an integral equation theory, which supplements the hypernetted chain approximation with a bridge function. At the temperature 25°C and density 1.000 g cm-3, both the intra- and intermolecular structure are in excellent agreement with computer simulations of the same model, and thermodynamic properties are in good agreement with experimental values. Comparison is made with the most popular rigid-molecule models of water. The predictions of this theory can be used as input into theories of inhomogeneous aqueous systems. © 1995 American Institute of Physics.

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页码：3736 / 3746

页数：11

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