THE EFFECT OF HYDRATION ON THE MOLECULAR CHARGE-DISTRIBUTION OF CATIONS - AN AB-INITIO SCRF STUDY

被引：15
|
作者：
LUQUE, FJ
GADRE, SR
BHADANE, PK
OROZCO, M
机构：
[1] UNIV BARCELONA,FAC QUIM,DEPT BIOQUIM & FISIOL,E-08028 BARCELONA,SPAIN
[2] UNIV POONA,DEPT CHEM,POONA 411007,MAHARASHTRA,INDIA
[3] UNIV BARCELONA,FAC FARM,DEPT FARM,UNITAT FARM,E-08028 BARCELONA,SPAIN
来源：
CHEMICAL PHYSICS LETTERS | 1995年 / 232卷 / 5-6期
关键词：
D O I：
10.1016/0009-2614(94)01403-I
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：
A theoretical study of the changes in the charge distribution of a series of small cations due to the polarization effect of water is presented. The results, which are obtained from high-level ab initio self-consistent reaction field calculations, show the complexity of the solvent effect on the electron distribution of cations. The polarization effect of water on the charge redistribution for cations is smaller than that for anions and neutral molecules, but it is still significant for some systems.
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页码：509 / 517
页数：9
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