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Progress in Chemistry 2012, Vol. 24 Issue (06): 1166-1174 Previous Articles   Next Articles

• Special Issue of Quantum Chemistry •

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

Zhang Weiwei, Zhong Xinxin, Si Yubing, Zhao Yi   

  1. State Key Laboratory for Physical Chemistry of Solid Surfaces and Fujian Provincial Key Lab of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
  • Received: Revised: Online: Published:
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Due to the importance of electron transfer in chemistry, material, biology and 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. Contents
1 Introduction
2 Methodologies
2.1 Non-Condon electron transfer rate theory
2.2 Time-dependent wave-packet approach
2.3 Computational approaches for reorganization energy and electronic coupling
3 Numerical tests and applications
3.1 Numerical tests of non-Condon electron transfer rate theory and time-dependent wave-packet approach
3.2 Mobility of the organic semiconductor dithiophene-tetrathiafulvalene (DT-TTF)
3.3 Triplet-triplet energy transfer (TTET) in fluorene dimer
4 Conclusion
Key words: electron transfer, non-Condon effect, time-dependent wave-packet, energy transfer

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