NONADDITIVITY IN AN ANALYTICAL INTERMOLECULAR POTENTIAL - THE WATER-WATER INTERACTION

被引：52

作者：

SAINTMARTIN, H

MEDINALLANOS, C

ORTEGABLAKE, I

机构：

[1] Instituto de Física, UNAM, Laboratorio de Cuernavaca, Cuernavaca, Morelos 62191

[2] Institute of Quantum Chemistry, University of Uppsala, S-75120, Uppsala

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 09期

关键词：

D O I：

10.1063/1.458961

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 present an analytical potential for intermolecular interactions which includes nonaddivity. We fitted this analytical form to an ab initio energy surface for the water-water interaction and looked into the fidelity of the fitting to two-body interactions, as well as three-body and four-body nonadditives. We tested this potential in a Monte Carlo simulation of liquid water. The results obtained led us to conclude that the model performs very well, giving the best reported fit to the radial distribution functions, the enthalpy per water molecule, and other parameters. The potential appears as an inexpensive, accurate, and flexible potential to be used in numerical simulation studies. © 1990 American Institute of Physics.

引用

页码：6448 / 6452

页数：5

共 29 条

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