基于一种新的从头算法计算了Ｍ－ Ｈ／Ｍ＋ － Ｈ 体系电子转移反应的重组能，对每个反应物进行几何优化． 结果表明：用从头算法计算的双原子分子的键长和振动频率与实验光谱数据吻合较好． 利用精确的重组能Ｇｅｏｒｇｅ＿Ｇｒｉｆｆｉｔｈ＿Ｍａｒｃｕｓ（ＧＧＭ）模型计算得到的重组能数值与实验光谱数据中得到的值相比较，结果显示，在气相状态的电子转移反应中，直接计算重组能的值要比传统的ＧＧＭ 方法准确 Based on a new ab initio method, the recombination energy of the M-H / M + -H system was calculated and the geometry of each reactant was optimized. The results show that the bond length and vibrational frequency of diatomic molecules calculated by ab initio method are in good agreement with the experimental data. The calculated values ​​of recombination energy calculated by the exact recombination energy George_Griffith_Marcus (GGM) model are compared with those obtained from the experimental spectra. The results show that the direct calculation of recombination energy in the gas phase electron transfer reaction is more efficient than the traditional GGM The method is accurate