Comparison of models with distributed polarizable sites for describing water clusters

被引：42

作者：

Defusco, Albert ^{[1
,2
]}

Schofield, Daniel P. ^{[1
,2
]}

Jordan, Kenneth D. ^{[1
,2
]}

机构：

[1] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

[2] Univ Pittsburgh, Ctr Mol & Mat Simluat, Pittsburgh, PA 15260 USA

来源：

MOLECULAR PHYSICS | 2007年 / 105卷 / 19-22期

基金：

美国国家科学基金会;

关键词：

water clusters; polarizable water molecule; 3-body interactions;

D O I：

10.1080/00268970701620669

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：

In this work we examine three water models, including one developed by us, with distributed polarizable sites. These models are assessed by comparison with the results of MP2 calculations. The use of distributed polarizable sites is found to be especially important for describing the 3-body interaction energies of water clusters. It is also shown that all-atom repulsion terms are necessary to accurately describe cluster geometries.

引用

页码：2681 / 2696

页数：16

共 59 条

[1]

Allen M. P., 2009, Computer Simulation of Liquids

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