Non-Condon电子转移速率理论与含时波包方法

随着电子转移理论在化学、材料科学、生物医学等领域的广泛应用,人们针对不同体系提出了多种电子转移理论模型。本文主要总结了近年来我们在non-Condon电子转移理论以及含时波包方法等方面的相关工作。首先阐述包含non-Condon效应的电子转移速率理论并用于二噻吩四硫富瓦烯有机半导体迁移率的计算。而后介绍了包含量子相干效应的含时波包方法,并初步用于研究二聚芴分子三三态能量转移过程。另外,本文还阐述了如何采用量子化学计算获得电子转移速率的结构参数。

Non-Condon Effect and Time-Dependent Wave-Packet Method on Electron Transfer

Due to the importance of electron transfer in chemistry,material,biology,etc.,a variety of theoretical models has been proposed to investigate electron transfer.In the present paper,we summarize the approaches for electron transfer proposed by us,which include the non-Condon electron transfer rate theory based on the Fermi’s golden rule and time-dependent wave-packet method for the consideration of the coherence motion of electron.Their potential applications,combining with quantum chemical calculations for the reorganization energy and electronic coupling,have been demonstrated with use of two examples.One is the mobility of the organic semiconductor dithiophene-tetrathiafulvalene(DT-TTF),and the other is the triplet-triplet energy transfer(TTET) in the fluorene dimer.