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 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)
Abstract：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 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 V2Hmolecule could be formed easily.
谌晓洪, 蒋燕, 刘议蓉, 王玲, 杜泉, 王红艳. V2H分子的分子结构与势能函数[J]. 化学学报, 2011, 69(21): 2603-2608.
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. Acta Chimica Sinica, 2011, 69(21): 2603-2608.