Accurate ab initio calculations for vanadium oxide clusters

被引：0

作者：

Pykavy, M ^{[1
]}

van Wüllen, C ^{[1
]}

机构：

[1] Tech Univ Berlin, Fak 2, Inst Chem, D-10623 Berlin, Germany

来源：

HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '02 | 2003年

关键词：

D O I：

暂无

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

Multi reference correlation calculations (MR-CI and MR-ACPF) have been performed for small VnOm clusters. VO2 has two doublet states which are so close that it is difficult to predict the symmetry of the ground state. For V2O4+ and V2O4 we find minimum energy structures of C-2h symmetry (trans bending of the vanadyl units) in contrast to what has been reported in the literature. The magnetic coupling of the electrons is such that low spin states are favoured (singlet for V2O4, doublet for V2O4-).

引用

页码：230 / 240

页数：11

共 26 条

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