BO_2(~2A_1)的结构与解析势能函数

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.

Structure and Potential Energy Function of BO2(2A1)

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 2A1 state.And the equilibrium geometry,dissociation energy,harmonic frequency and force constant have been calculated.The potential energy functions of BO2have 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.