Structure and Analytic Potential Energy Function of the Molecules V2H

doi:10.6023/A1103033J

Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (21): 2603-2608.DOI: 10.6023/A1103033J Previous Articles Next Articles

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V₂H分子的分子结构与势能函数

谌晓洪^1,2，蒋燕²，刘议蓉²，王玲²，杜泉*^,1,2，王红艳³

(¹西华大学物理与化学学院成都 610039)
(²西华大学先进计算研究中心成都 610039)
(³西南交通大学物理科学与技术学院成都 610031)

投稿日期:2011-03-03 修回日期:2011-06-18 发布日期:2011-07-14
通讯作者: 谌晓洪 E-mail:shengxiaohongb@163.com
基金资助:
国家自然科学基金项目;四川省科技厅科技支撑计划

Structure and Analytic Potential Energy Function of the Molecules V₂H

Chen Xiaohong^1,2 Jiang Yan² Liu Yirong² Wang Ling² Du Quan*^,1,2 Wang Hongyan³

(¹School of Physics and Chemistry, Xihua University, Chengdu 610039)
(² Research Center for Advanced Computation, Xihua University, Chengdu 610039)
(³ School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031)

Received:2011-03-03 Revised:2011-06-18 Published:2011-07-14
Supported by:
;the Key Program of Science and Technology of Sichuan Province

The molecular structures of ground state V₂, VH and V₂H have been calculated on the level of BP86/6-311＋＋g(d,p) using DFT method. The results show that the electronic state of the ground states of the molecules respectively are V₂( ), VH( ) and V₂H ( ). The stable structure of V₂Hmolecule is of C_{2v symmetry. Each potential energy curve got via scanning the single point energy of VH and V₂ matches well with that fitted with the four-parameter Murrell-Sorbie Function, according to which spectral data and force constants are deduced. The whole special analytical potential energy function of V₂H is derived from the many-body expansion theory. And it exists a potential trap of 7.26 eV depth at 0.1790 nm (R_H-V) when fastening the VHV angle, which suggests that a stable V₂Hmolecule could be formed easily.}

Key words: V₂, VH, V₂H, DFT, potential energy function

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CHEN Xiao-Hong, JIANG Yan, LIU Yi-Rong, WANG Ling, DU Quan, WANG Hong-Yan. Structure and Analytic Potential Energy Function of the Molecules V₂H[J]. Acta Chimica Sinica, 2011, 69(21): 2603-2608.

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V₂H分子的分子结构与势能函数

Structure and Analytic Potential Energy Function of the Molecules V₂H

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V2H分子的分子结构与势能函数