Ab initio studies of MHen+(M = Be, Mg; n=1-4) complexes

被引：16

作者：

Bu, XP

Zhong, CL

Jalbout, AF

机构：

[1] Beijing Univ Chem Technol, Dept Chem Engn, Beijing 100029, Peoples R China

[2] Dillard Univ, Dept Phys, New Orleans, LA 70112 USA

[3] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 387卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.02.062

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 MHen- (M = Be Mg) complexes with n = 1-4 were investigated by ab initio calculations at the levels of HF, MP2 and MP2(full)/6-311+G(3df, 3pd). The complexes were found to be stable. and the calculated results show that the C-3V geometry is stable for the MHe3+ complexes, and the C-2V geometry is stable for the MHe4- complexes. (C) 2004 Elsevier B.V. All rights reserved.

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页码：410 / 414

页数：5

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