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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。
With the extensive application of electron transfer theory in the fields of chemistry, materials science and biomedicine, a variety of theoretical models of electron transfer have been proposed for different systems. In this paper, we mainly summarize our work in recent years on non-Condon electron transfer theory and time-dependent wave packet method. Firstly, the electron transfer rate theory including non-Condon effect is described and used to calculate the mobility of dithiophene tetrathiafulvalene organic semiconductors. Then the time-dependent wave packet method, which contains quantum coherence effect, is introduced and used to study the tri-state energy transfer of dimeric fluorene molecules. In addition, this paper also describes how to use quantum chemistry calculation of the electron transfer rate of the structure parameters.