本文讨论了用能量梯度法,在用MINDO/3自洽场方法计算得到的位能面上,分別优化得到线型和三员环型重氮甲烷以及这个单分子反应的过渡态的几何构型。研究了体系在过渡态的九种振动模式和反应途径。体系在反应途径上的每一点都保持C_S点群的对称性。轨道相关图表明反应是对称性允许的。 In this paper, we discuss the geometries of linear and trinuclear diazomethane and the transition states of this single molecule, respectively, using the energy gradient method on the energy surface calculated by the MINDO / 3 self-consistent field method. Nine vibrational modes and reaction pathways of the system in the transition state were studied. The system maintains the symmetry of the C_S point group at every point of the reaction path. The orbit correlation diagram shows that the response is symmetrical.