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. (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 Xiaohong1,2 Jiang Yan2 Liu Yirong2 Wang Ling2 Du Quan*,1,2 Wang Hongyan3   

  1. (1 School 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 V2H molecule is of C2v 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 (RH-V) when fastening the VHV angle, which suggests that a stable V2H molecule could be formed easily.

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

CLC Number: