CH_3X键断裂电子转移反应的密度泛函理论研究

Studies on the bond-breaking reaction of CH_3-X bondfor DFT calculation in electron transer

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。

The bond-breaking reaction of CH-3-X bond is studies by using Density functional theory(DFT). The B-3LYP of DFT method is selected comparing with several methods of the calculation. Then, structure optimized for CH-3-X is employed by B-3LYP method. The varies of energy are computed for bond-breaking reaction of electron transfer of CH-3-X. The transition state has been found and the results have been verified.;