配合物单电子转移反应的电子传递系数计算  

CALCULATION OF THE ELECTRONIC TRANSMISSION COEFFICIENT FOR SINGLE ELECTRON TRANSFER REACTION IN THE COORDINATION COMPOUND

作　　者：姜力夫[1] 周正宇[1] 张见周[1] 

机构地区：[1]山东曲阜师范大学化学系

出　　处：《杭州师范学院学报》1994年第3期57-62,共6页

摘　　要：本文用ＩＮＤＯ／２—ＭＯ法和ＩＡＤＯ法计算了一些过渡金属离子六水合物和六氨合物单电子转移反应的电子传递系数，计算结果与实验值相符，这不仅表明两种计算方法行之有效，还可以根据电子传递系数的计算值和反应速率常数的实验值以求得单电子转移反应自由能变化的热力学函数．The electronic transmission coefficient for single electron transfer reaction of systems of transition metal ions. Cr2+/ Cr3+ and Co2+ / Co3+. etc., involving aqua and ammine lipeds, calculated using quantum chemical intermediate Neglect of Differential Overlap (INDO/ 2-MO) method and Classical Improved Average Dipole Orientaion (IADO) method is obtained in this paper. The values obtained from calculation methods is in agreement with those of experiments. It indicates that INDO/2-MO as well as IADO method are not only available, but are also to get the thermodynamic functions of free energy change for the single electron transfer reaction by means of both calculation values and experimental values of reaction rate constant.

关 键 词：电子传递系数 单电子转移反应 过渡金属离子 间接忽略微分重叠分子轨道(INDO/2—MO)法 经典的改进的平均偶极子定向(IADO)法 

分 类 号：O641.4[理学—物理化学]