A theoretical study on the structure, energetics and bonding of VOx+ and VOx (x=1-4) systems

被引：69

作者：

Calatayud, M

Silvi, B

Andrés, J

Beltrán, A

机构：

[1] Univ Jaume 1, Dept Ciencies Expt, E-12080 Castellon de La Plana, Spain

[2] Univ Paris 06, Chim Theor Lab, UMR 7616, F-75005 Paris, France

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 333卷 / 06期

关键词：

D O I：

10.1016/S0009-2614(00)01287-2

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：

A B3LYP/6-31G* study on geometrical, thermodynamic and electronic properties of the VOx+ and VOx (x = 1-4) systems in the ground and some excited electronic states has been carried out to obtain the most stable structures, vibrational frequencies and reaction energies of the possible decomposition channels. The most energetically favorable conformations of VO2+ ((1)A(l)) and VO2 ((2)A(l)) are bent structures while VO3+ ((1)A') and VO3 ((1)A') arrangements have pyramidal geometries with C-s symmetry. VO4+ ((3)A) and VO4 (B-2(2)) ground state render C-1 and C-2v symmetries, respectively. Electron localization function (ELF) has been used to discuss and analyze the nature of the bonding. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：493 / 503

页数：11

共 34 条

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