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用密度泛函理论 (DFT/BLYP)在 6 - 31G基组水平上研究了金属原子 -苯与离子 -苯配合物的气相电子转移过程 ,得到了M(Li,Na,Mg) -C6H6和M+-C6H6络合物以及它们之间电子转移过程中的先驱络合物的最优几何构型和电子结构 .同时利用线性坐标确定了过渡态的结构 .结果表明 :DET方法计算得到的单体即原子 (离子 ) -苯的构型同MP2结果较为一致 .通过分析过渡态及单体的原子上的电荷分布 ,对电子转移的反应机理进行了探讨 ,给出了反应活化能及电子转移反应的耦合矩阵元 ,并进一步计算出了反应的速率常数
The gas phase electron transfer of the metal atom - benzene with ion - benzene complex was studied at the 6 - 31G basis set by density functional theory (DFT / BLYP). The results showed that the molar ratio of M (Li, Na, Mg) -C6H6 and M + -C6H6 complexes as well as their precursor complexes during the electron transfer between them.The structure of the transition state was also determined by linear coordinates.The results showed that the monomer calculated by the DET method The structure of atom (ion) -benzene is consistent with that of MP2. The reaction mechanism of electron transfer is discussed by analyzing the transition states and charge distributions on the atoms of the monomer. The reaction activation energies and electron transfer reactions Coupled matrix elements, and further calculated the rate constant of the reaction