BCl和BCl2(2A1)的结构与势能函数

采用多种方法，配有多种基组对BCl和BCl2分子的基态结构进行优化计算，优选出B3P86/6-311++G(3df,3pd)方法对BCl分子进行计算得到基态为 、键长 =1.7159nm，谐振频率为 ；优选出QCISD/6-31G(d,p)方法对BCl2分子进行计算得到基态为 ，平衡核间距RBCl=0.17284nm、键角 =125.3466o、离解能 =8.0592eV，并计算出了谐振频率和力常数．在此基础上，运用多体展式理论方法，推导出BCl2分子的解析势能函数，其等值势能面图准确呈现出BCl2分子的结构特征及能量变化曲线．由此讨论了Cl+BCl和B+ClCl分子反应的势能面特征．可用于研究该分子的微观反应动力学特性．

The structure and potential energy function of BCl and BCl2(2A1)

Many method has been used to optimize the possible ground state structures of BCl and BCl2 by the multi-basis set. The results show that the ground state of BCl molecule is of state, =1.7142nm, with B3P86/6-311++G(3df,3pd). the ground state of BCl2 molecule is of 2A1 state, the parameters of structure are RBCl=0.17284 nm, =125.3466o, De=8.0592eV with QCISD/6-31G(d,p). And the harmonic frequency have calculationed at the same time. The potential energy functions of BCl2 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 Cl+BCl and B+ClCl based on the potential energy functions is discussed briefly, which is successfully used for describing molecular reaction dynamics.