Continuum solvation model for infinite periodic systems

被引：11

作者：

Cossi, M ^{[1
]}

机构：

[1] Univ Naples Federico II, Dipartimento Chim, I-80126 Naples, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 384卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2003.11.108

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 new formulation of the conductor-like polarizable continuum model is presented, to extend this approach to infinite periodic systems. Solutes with one-dimensional (polymers) and two-dimensional (surfaces) periodicity can be described. The procedure is based on a reformulation of the Coulomb sum, expressing the mutual interaction between the apparent solvation charges, that allows one to separate the contribution of each solvation charge; the reliability of such formulation has been tested on some simple model systems. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：179 / 184

页数：6

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