CONSISTENT DIELECTRIC-PROPERTIES OF THE SIMPLE POINT-CHARGE AND EXTENDED SIMPLE POINT-CHARGE WATER MODELS AT 277 AND 300 K

被引:208
作者
SMITH, PE [1 ]
VANGUNSTEREN, WF [1 ]
机构
[1] ETH ZURICH,DEPT PHYS CHEM,CH-8092 ZURICH,SWITZERLAND
关键词
D O I
10.1063/1.466407
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 constants (epsilon) of the simple point charge (SPC) and extended simple point charge (SPC/E) models of liquid water have been determined at 277 and 300 K using a reaction field (epsilon(RF)) treatment for the long-range electrostatic interaction. Consistent dielectric constants are obtained by using statistical mechanical perturbation theory, such that the properties of the system correspond to epsilon(RF)=epsilon, and are therefore representative of a true infinite system. The dielectric constants of SPC were determined to be 55.8 and 54.0 at 277 and 300 K, respectively, while the dielectric constants of SPC/E were 68.5 and 62.3 at 277 and 300 K, respectively.
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页码:3169 / 3174
页数:6
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