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理论研究V2O6-的结构和电子性质
引用本文:陈招英,杨金龙.理论研究V2O6-的结构和电子性质[J].化学物理学报(中文版),2006,19(5):391-394.
作者姓名:陈招英  杨金龙
作者单位:中国科学技术大学,合肥微尺度物质科学国家实验室,合肥,230026;中国科学技术大学,合肥微尺度物质科学国家实验室,合肥,230026
摘    要:

关 键 词:V2O6  光电子能谱  自旋非限制B3LYP

Theoretical Study on Geometrical and Electronic Properties of Anionic and Neutral V2O6 Clusters
Zhao-ying Chen,Jin-long Yang.Theoretical Study on Geometrical and Electronic Properties of Anionic and Neutral V2O6 Clusters[J].化学物理学报(中文版),2006,19(5):391-394.
Authors:Zhao-ying Chen  Jin-long Yang
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Abstract:The geometrical and electronic properties of the anionic and neutral V2O6 clusters were studied with the spin unrestricted hybrid density functional B3LYP method. The calculated ground states of both clusters are different from the previous theoretical results. The ground state of V2O6- is found to be a doublet with C2v symmetry, while a doublet with D2h symmetry was previously obtained by Vyboishchikov and Sauer. For neutral V2O6, the ground state is an open-shell singlet with D2h symmetry whose energy is very close to that of the triplet state. In contrast, a closed-shell singlet with D2h symmetry was obtained by Vyboishchikov and Sauer, and Calatayud et al. found a triplet ground state with Cs symmetry. Moreover,the calculated adiabatic and vertical detachment energies of the anion cluster are in much better agreement with the experimental results of photoelectron spectroscopy than previous theoretical values.
Keywords:V2O6  V2O6  PES  Spin-unrestricted B3LYP
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