电子轨道角动量效应—NH_2自由基(0,V_2,0)能级的理论计算

THE EFFECT OF ELECTRONIC ORBITAL ANGULAR MOMENTUM THEORETICAL CALCULATION FOR THE (0,V 2,0) LEVELS OF NH 2 RADICAL

采用大振幅弯曲振动哈密顿，考虑到电子轨道角动量的Ｒｅｎｎｅｒ－Ｔｅｌｅｒ效应，理论上计算了ＮＨ２自由基Ａ２Ａ１和Ｘ２Ｂ１电子弯曲振动及其Ｋ型转动能级，计算结果在较大的能量范围内与实验数据符合较好．

Based on the large amplitude bending vibrational Hamitonian and the Renner Teller effect describing vibronic interaction, we have solved the vibronic coupling differential equation. The structures of the bending vibrational and K type rotational levels of the 2A 1, 2B 1 states of NH 2 radical were obtained. Our theoretical results are in good agreement with the experiment in broad energy range. This method is valid for another same type molecular.