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

Abstract

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.