气相双原子分子自交换电子转移过程中重组能与活化能的相关分析  

Correlation Analysis of Reorganization Energy and Activation Energy in the Electron Self exchange Process of Gas phase Diatomic molecule System

作　　者：步宇翔[1,2] 杨本会[1,2] 徐富清 丁世良[1,2] 

机构地区：[1]山东大学理论化学研究室 [2]曲阜师范大学化学系

出　　处：《分子科学学报》1998年第4期24-29,共6页Journal of Molecular Science

基　　金：国家自然科学基金

摘　　要：基于电子转移过程中的基本特征，提出了标度电子转移过程活化能和重组能的两种精确确定方案，并利用有关实验光谱数据拟合的精确势函数对气相双原子分子自交换过程的能量指标进行了确定．分析表明势能面的非谐性修正是重要的，该方案是合理的，所得结果吻合较好，并证明了重组能与活化能并不存在简单的４倍关系．On the basis of the basic charateristics of electron transfer process, two accurate schemes are presented for scaling the activation energy and reorganization energy of the reacting system in self exchange electron transfer process. Using the accurate potential function fitted from relevant experimental spectroscopic data, the corresponding energy indexes of the gas phase self exchange process of the diatomic molecular redox systems are determined. Analysis shows that anharmonic modification of the potential energy surface is very important and the schemes proposed here are reasonable, the obtained results agree well with each other. It has also been demonstrated that reorganization energy is not simply equal to 4 times the activation energy.

关 键 词：重组能 活化能 非谐势 电子自交换转移 

分 类 号：O641.121[理学—物理化学]