An ab initio study on BeX3- superhalogen anions (X = F, Cl, Br)

被引：91
|
作者：
Anusiewicz, I
Skurski, P
机构：
[1] Univ Gdansk, Dept Chem, PL-80952 Gdansk, Poland
[2] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 358卷 / 5-6期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/S0009-2614(02)00666-8
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：
The vertical electron detachment energies (VDE) of 10 BeX3- (X = F, Cl, Br) anions were calculated at the outer valence Green function (OVGF) level with the 6-311++G(3df) basis sets. The largest vertical electron binding energy was found for BeF3 system (7.63 eV). All negatively charged species possess the vertical electron detachment energies that are larger than 5.5 eV and thus may be termed superhalogen anions. The strong dependence of the VDE of the BeX3- species on the ligand-central atom (Be-X) distance and on the partial atomic charge localized on Be was observed and discussed, as well as the other factors that may influence the electronic stability of such anions. In addition, the usefulness of the various theoretical treatments for estimating the VDEs of superhalogen anions was tested and analyzed. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：426 / 434
页数：9
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