SURFACE AND INTERIOR STATES OF IODIDE WATER CLUSTERS

被引：32

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 | 1994年 / 221卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)87032-2

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 present ab initio molecular orbital calculations on vertical ionization potentials of surface and interior anion structures of I-(H2O)n (n=7, 8) clusters. The 'magic number' in the differential ionization potential of I-(H2O)6 is accounted for by the dominance of surface structures for n=2-5, the 'transition' from a surface structure to an interior structure at n=6 and the prevalence of the solvation shell closure for n=7, 8.

引用

页码：156 / 160

页数：5

共 27 条

[1] IMPLEMENTATION OF NONADDITIVE INTERMOLECULAR POTENTIALS BY USE OF MOLECULAR-DYNAMICS - DEVELOPMENT OF A WATER WATER POTENTIAL AND WATER ION CLUSTER INTERACTIONS [J].