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.
英
美
- 采用量子化學(xué)從頭算方法在QCISD/6-311G水平上計算了該反應的內稟反應坐標(IRC)和IRC上各構型點(diǎn)的振動(dòng)分析;利用各構型點(diǎn)的信息;計算得到了共線(xiàn)型模型反應和真實(shí)熱反應沿反應坐標不同能量下的微正則反應通量.