NH_2自由基~2A_1,~2B_1电子振动能级结构及~2A_1～~2B_1电子振动跃迁矩的理论计算

An theoretical investigation on the level structure of ~2B_1, ~2A_1 state and the electronic vibrational transition moments of ~2A_1～~2B_1 for NH_2 radical

利用大振幅弯曲振动哈密顿和矩阵变换方法 ,考虑Renner Teller效应 ,计算了NH2 自由基 A2 A1, X2 B1态电子弯曲振动和K型转动能级。由计算得到的态函数和基态电偶极矩 ,计算NH2 自由基 A2 A1～ X2 B1电子振动相对跃迁矩和电子激发态 A2 A1的荧光寿命 ,理论计算结果与实验值符合较好。

The vibration and K type rotational energy levels of the 2A 1 and 2B 1 state of NH 2 radical were calculated with the extended large amplitude bending vibrational Hamiltonian and matrix transformation approach, also considering the Renner teller effect. Using the eigenvector obtained we had calculated the relative transition moments for the electronic vibration bands of 2A 1～ 2B 1 and the emission lifetimes of the electronic excited state 2A 1 . It was found that the theoretical calculated results agreed well with the experiment ones.