Static dielectric constant of the polarizable NCC water model

被引：29

作者：

Soetens, JC ^{[1
]}

Costa, MTCM ^{[1
]}

Millot, C ^{[1
]}

机构：

[1] CNRS, UMR 7565, Chim Theor Lab, F-54506 Vandoeuvre Nancy, France

来源：

MOLECULAR PHYSICS | 1998年 / 94卷 / 03期

关键词：

D O I：

10.1080/00268979809482351

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 static dielectric constant Eo of the nb initio water model NCC including polarizability (Niesar, U., Corongiu, G., Clementi, E., Kneller, G. R., and Bhattacharya, D. K., 1990, J. phys. Chem., 94, 7949) has been computed by molecular dynamics simulation at 25 degrees C and a density of 1 g cm(-3) The long range electrostatic interactions are taken into account by the reaction field method. Values of 100 +/- 8 and 8 ps are found for the static dielectric constant and dielectric relaxation time, respectively.

引用

页码：577 / 579

页数：3

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