BO2(2A1)的结构与解析势能函数  

Structure and Potential Energy Function of BO2 （^2A1）

作　　者：韩晓琴[1] 蒋利娟[2] 刘玉芳[1] 

机构地区：[1]河南师范大学物理与信息工程学院,河南新乡453007 [2]新乡学院物理系,河南新乡453001

出　　处：《河南师范大学学报（自然科学版）》2008年第1期52-56,共5页Journal of Henan Normal University(Natural Science Edition)

基　　金：国家自然科学基金(10574039);教育部科学技术研究重点项目(206084);河南省教育厅自然科学研究项目(200510476004)

摘　　要：采用单双取代的二次组态相互作用(QCISD)方法,在6-311++G(df,pd)基组水平上,对BO2分子进行优化,得到了该分子的基电子状态为2A1,BO2分子具有C2V对称性,同时得到了BO2分子的平衡几何、离解能、谐振频率和力常数.在此计算的基础上,运用多体展式理论方法推导出BO2分子的解析势能函数,其等值势能图准确再现了结构特征及势阱深度.由此讨论了O+BO→BO2,B+OO→BO2分子反应的势能面特征.这些结果可用于微观反应动力学的研究.Quadratic configuration interaction （QCISD） method has been used to optimize the possible ground--state structures of BO2 by the 6--311 ＋ ＋G（df, pd） basis set. The results show that the ground state of BO2molecule is of C2v symmetry and of 2 A1 state. And the equilibrium geometry, dissociation energy, harmonic frequency and force constant have been calculated. The potential energy functions of BO2 have been derived from the many-body expansion theory. The potential energy functions describe correctly the configurations and the dissociation energies of the two ground-state molecules. Molecular reaction kinetics of O＋BO→BO2 and B＋OO→BO2 based on the potential energy functions is discussed briefly, which is successfully used for describing molecular reaction dynamics.

关 键 词：BO BO2 分子结构 谐振频率 势能函数 

分 类 号：O561.1[理学—原子与分子物理]