Water polarizability in condensed phase:: Ab initio evaluation by cluster approach

被引：70

作者：

Morita, A ^{[1
]}

机构：

[1] Kyoto Univ, Dept Chem, Grad Sch Sci, Kyoto 6068502, Japan

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2002年 / 23卷 / 15期

关键词：

polarizability; water; supermolecule; ab initio; exchange repulsion;

D O I：

10.1002/jcc.10169

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The polarizability of a water molecule in liquid is evaluated via ab initio and density functional calculations for water clusters. This work has considerably improved our previous effort [J Chem Phys 1999, 110, 11987] to attain quantitative accuracy for polarizability. The calculations revealed that the water polarizability in the liquid is reduced from that in the gaseous phase by 7-9%. These results suggest significant implications for polarizable water models. (C) 2002 Wiley Periodicals, Inc.

引用

页码：1466 / 1471

页数：6

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