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Theoretical Study on Geometrical and Electronic Properties of Anionic and Neutral V2O6 Clusters
Zhao-ying Chen,Jin-long Yang*
Author NameAffiliationE-mail
Zhao-ying Chen Hefei National Laboratory for Physical Sciences at Microscale, Laboratory of Bond Selective Chemistry and Structure Research Laboratory, University of Science and Technology of China, Hefei 230026,China  
Jin-long Yang* Hefei National Laboratory for Physical Sciences at Microscale, Laboratory of Bond Selective Chemistry and Structure Research Laboratory, University of Science and Technology of China, Hefei 230026,China jlyang@ustc.edu.cn 
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.
Key words:  V2O6, PES, Spin-unrestricted B3LYP
FundProject:
理论研究V2O6-的结构和电子性质
陈招英  ,杨金龙*
摘要:
采用自旋非限制密度泛函(B3LYP)方法研究了V2O6-的结构和电子性质,得到的基态和前人的理论计算结果不同.V2O6-阴离子是具有C2v对称性的双重基态,而以前Vyboishchikov等人得到的结果为D2h对称性双重基态.V2O6中性分子是具有D2h对称性的开壳层单重基态,它的能量和三重态的非常接近,而Vyboishchikov等人和Calatayud等人分别得到D2h对称性的闭壳层单重基态和Cs对称性的三重基态.从该基态结果出发计算出的电子分离能和实验上的PES谱相符,相反前人得到的电子分离能和实验相差较大.
关键词:  V2O6  光电子能谱  自旋非限制B3LYP
DOI:10.1360/cjcp2006.19(5).391.4
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