M- H/M^+ - H 体系重组能的从头算法

AN Ab-INITIO CALCULATION OF REORGANIZATION ENERGY FOR M-H/M^+-H SYSTEM IN GAS PHASE

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

A new ab_initio method of computing reorganization energy for the electron transfer reaction of M-H/M +-H system is presented in this article. The geometry optimization of the every reactive species was performed. The results denote that the diatomic molecule bond lengths and vibrational frequencies computed by using of an ab_initio method agree well with experimental spectroscopic data. Values of reorganization energies using precise reorganization energy delineation and George_Griffith_Marcus (GGM) model were computed and compared with the reorganization energy that was obtained from experimental spectroscopic data. Results show that in gaseous phase electron transfer reaction the direct calculation of RE can give better values than classical George_Griffith_Marcus method.