CH2(X3B1)分子的结构与解析势能函数

Structure and analytic potential energy function of the molecule CH2

摘要: 运用密度泛函理论(DFT)的B3LYP方法在6-311++G**水平上,对基态CH2分子的结构进行了优化计算,得到CH2分子的稳定结构为C2v构型,电子态为X3B1,平衡核间距RCH=0.1072nm、离解能De=8.034eV,用多体项展式理论推导了基态CH2分子的解析势能函数,其等值势能图准确再现了基态CH2分子的结构特征及其势阱深度与位置.

Abstract: The density function(B3LYP) method has been used to optimize the possible ground-state structures of CH2 molecule.The results show that the ground state of CH2 molecule has C2v symmetry and is in the X3B1 state.The parameters of structure are RCH=0.1072 nm,De=8.034 eV,respectively.The potential energy function of CH2 has been derived from the many-body expansion theory.The potential energy function describes correctly the configuration and the dissociation energy of the ground-state CH2 molecule.