MICROSCOPIC SOLVATION OF ANIONS IN WATER CLUSTERS

被引：85

作者：

COMBARIZA, JE ^{[1
]}

KESTNER, NR ^{[1
]}

JORTNER, J ^{[1
]}

机构：

[1] TEL AVIV UNIV,SCH CHEM,IL-69978 TEL AVIV,ISRAEL

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 203卷 / 04期

关键词：

D O I：

10.1016/0009-2614(93)85592-C

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：

We have studied the structure and energetics of halide anion-water clusters X-(H2O)n, X = Cl, Br, 1, and n= 1-6 by ab initio molecular orbital calculations at the MP2 level. Information on energy-structure relationships emerged from the calculated ionization potentials, which are in good agreement with experiment for n = 1, 3, reveal the energetic stability of the surface anion state for n = 4, 5 and indicate the transition from surface to interior anion states for n = 6.

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页码：423 / 428

页数：6

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