Polarizability of water clusters:: An ab initio investigation

被引：45
|
作者：
Ghanty, TK [1 ]
Ghosh, SK [1 ]
机构：
[1] Bhabha Atom Res Ctr, Chem Grp, RC&CD Div, Theoret Chem Sect, Bombay 400085, Maharashtra, India
来源：
JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 19期
关键词：
D O I：
10.1063/1.1573171
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：
Ab initio calculations have been performed to obtain the polarizability of water clusters (H2O)(n) up to n=20. It is shown that a simple linear relation involving the aggregation number fits the polarizability results extremely well (with correlation coefficient >0.999) indicating a near additive nature of this quantity for weakly bonded molecular clusters. Calculated dynamic polarizabilities are also shown to follow the same trend. The effect of electron correlation on the static polarizability of water clusters has also been investigated. <(C)> 2003 American Institute of Physics.
引用
收藏
页码：8547 / 8550
页数：4
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