A second generation distributed point polarizable water model

被引：113

作者：

Kumar, Revati

Wang, Fang-Fang

Jenness, Glen R.

Jordan, Kenneth D. ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 132卷 / 01期

基金：

美国国家科学基金会;

关键词：

charge exchange; liquid theory; molecular clusters; molecular dynamics method; Monte Carlo methods; water; TRANSFERABLE INTERACTION MODELS; MOLECULAR-MECHANICS; FORCE-FIELDS; BASIS-SETS; INTERMOLECULAR INTERACTIONS; PERTURBATION-THEORY; FLUCTUATING CHARGE; MULTIPOLE ANALYSIS; LIQUID; CLUSTERS;

D O I：

10.1063/1.3276460

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 distributed point polarizable model (DPP2) for water, with explicit terms for charge penetration, induction, and charge transfer, is introduced. The DPP2 model accurately describes the interaction energies in small and large water clusters and also gives an average internal energy per molecule and radial distribution functions of liquid water in good agreement with experiment. A key to the success of the model is its accurate description of the individual terms in the n-body expansion of the interaction energies.

引用

页数：12

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