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用密度泛函理论 (DFT)研究CH3 X的键断裂电子转移反应。从几种计算方法的结果比较中选出B3 LYP的DFT方法。随后用B3 LYP方法优化CH3 X的结构 ;计算CH3 X的键断裂电子转移反应的能量变化 ;找到了过渡态并进行了验证。
Study on the Bond - broken Electron Transfer Reaction of CH3 X by Density Functional Theory (DFT). The DFT method of B3 LYP was selected from the comparison of the results of several calculation methods. Then the structure of CH3 X was optimized by B3 LYP method; the energy change of the bond-cleavage electron transfer reaction of CH3 X was calculated; the transition state was found and verified.