A SMOOTH TRUNCATION FOR POLARIZABLE WATER

被引：3

作者：

PALMER, BJ

机构：

[1] Analytic Sciences Department, Pacific Northwest Laboratory, Richland

来源：

CHEMICAL PHYSICS | 1994年 / 184卷 / 1-3期

关键词：

D O I：

10.1016/0301-0104(94)00088-3

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 systematic approach to smoothly truncating the Coulomb interaction in systems containing polarizable centers is presented and applied to the revised POLI model of water. The truncation leads to energy conserving trajectories without severly distorting the properties of the original model. Equilibrium properties and the diffusion constant are reported for the truncated POL1 model.

引用

收藏

页码：163 / 169

页数：7

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