An ab initio study on MgX3- and CaX3- superhalogen anions (X = F, Cl, Br)

被引:90
作者
Anusiewicz, I
Sobczyk, M
Dabkowska, 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
基金
美国国家科学基金会;
关键词
superhalogen; anions; vertical electron detachment energy;
D O I
10.1016/S0301-0104(03)00208-8
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 (VDEs) of twenty MX3- (M = Mg, Ca; X = F, Cl, Br) anions were calculated at the OVGF level with the 6-311 + +G(3df) basis sets. The largest vertical electron binding energy was found for MgF3- system (8.793 eV). All negatively charged species possess the VDEs that are larger than 5.9 eV and thus may be termed superhalogen anions. The strong dependence of the VDE of the MX3- species on the ligand-central atom (M-X) distance and on the partial atomic charge localized on Mg or Ca was observed and discussed, as well as the other factors that may influence the electronic stability of such anions. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:171 / 180
页数:10
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