BH_2的分子结构和势能函数  

The molecular structure and potential energy function of the ground state of BH_2 molecule

作　　者：阎世英[1] 

机构地区：[1]青岛大学物理科学学院,青岛266071

出　　处：《物理学报》2006年第7期3408-3412,共5页Acta Physica Sinica

摘　　要：采用密度泛函理论(DFT)的B3P86方法和相对论有效原子实势理论模型(RECP),对BH2,BH2+和BH2—分子进行了优化,得到这些分子基态的电子状态分别是2A′,3A′,3A″.计算也得到了BH2的分子结构和势能函数,它的离解能是7.752eV,BH2分子具有C2V对称性;由微观可逆性原理,判断了BH2分子的离解极解;并且导出了BH2分子的多体项展式势能函数,其势能面等值图展现了H_B_H的结构,这些结果可以用于BH2分子的微观反应动力学.The density function （B3P86） method with relativistic effective core potential has been used to optimize the structure of the ground state of BH2, BH2^ ＋ and BH2^- molecules or ions, which are angular H-B-H, whose equilibrium nuclear distance and dissociation energy respectively are RBH = RBH = 0.11899nm, RHH = 0.21514nm, and 7.752eV; RBH = RBH = 0. 12896nm, Ran = 0.14223nm; RBH = RBH = 0.12037nm, RHH = 0.21087nm. The analytic potential energy function of the ground state of BH2 （^2 A＇） has been derived by the many-body expansion theory using the equilibrium geometry structure parameters, dissociation energy and force constants,which is successfully used for describing the equilibrium geometry of BH2（^2 A＇）.

关 键 词：BH2 分子结构 势能函数 

分 类 号：O561.1[理学—原子与分子物理] O641.121[理学—物理]