Theoretical study of F--(H2)n and Cl--(H2)n (n=1-8) anion complexes

被引：10

作者：

Nyulasi, Balint ^{[1
]}

Kovacs, Attila ^{[1
]}

机构：

[1] Budapest Univ Technol & Econ, Hungarian Acad Sci, Res Grp Tech Analyt Chem, H-1111 Budapest, Hungary

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 426卷 / 1-3期

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1016/j.cplett.2006.05.083

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：

In the present study, the structural and bonding properties of F--(H-2)(n) and Cl--(H-2)(n) (n = 1-8) anion complexes have been investigated by quantum chemical calculations at the MP2/aug-cc-pVTZ level. The computations gave different global minimum structures for most of the F--(H2), and Cl--(H2), complexes. The strength of the F--H-2 interaction depends strongly, while that of the Cl--H-2 one only marginally on the number of H-2 ligands. Our NBO analysis revealed a considerable charge transfer from the halide ion to the sigma*(H-2) orbital. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：26 / 29

页数：4

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