Dielectric constant and proton order and disorder in ice Ih: Monte Carlo computer simulations

被引：71

作者：

Rick, SW ^{[1
]}

Haymet, ADJ

机构：

[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

[2] So Univ New Orleans, Dept Chem, New Orleans, LA 70126 USA

[3] Univ Houston, Dept Chem, Houston, TX 77204 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 20期

关键词：

D O I：

10.1063/1.1568337

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：

The dielectric properties of ice Ih are studied using a Monte Carlo algorithm for sampling over proton configurations. The algorithm makes possible the calculation of the dielectric constant and other properties of the proton-disordered crystal. Results are presented for three classical models of water, two commonly used nonpolarizable models (SPC/E and TIP4P) and a polarizable model (TIP4P-FQ). (C) 2003 American Institute of Physics.

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页码：9291 / 9296

页数：6

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