On the basis of the Intrinsic Reaction Coordinate (IRC) and IRC information computed by the ab initio method at QCISD/6 - 311g* * level, the flux integrals for collinear system and thermal system of the title reaction were calculated, respectively.

• 采用量子化学从头算方法在QCISD/6-311G水平上计算了该反应的内禀反应坐标(IRC)和IRC上各构型点的振动分析；利用各构型点的信息；计算得到了共线型模型反应和真实热反应沿反应坐标不同能量下的微正则反应通量.