Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (07): 1755-1760.doi: 10.3866/PKU.WHXB20100735

• CHEMICAL KINETICS AND MOLECULE DYNAMICS • Previous Articles     Next Articles

Mixed Quantum-Classical Approaches to Calculating Charge Transfer Rate Constants: Applications to Realistic Systems

NAN Guang-Jun, ZHENG Ren-Hui, SHI Qiang, SHUAI Zhi-Gang   

  1. Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China
    Institute of Theoretical and Simulational Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, P. R. China
    Beijing National Laboratory for Molecular Sciences, Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China
    Department of Chemistry, Tsinghua University, Beijing 100084, P. R. China
  • Received:2010-03-24 Revised:2010-05-21 Published:2010-07-02
  • Contact: SHI Qiang, SHUAI Zhi-Gang E-mail:qshi@iccas.ac.cn; zgshuai@iccas.ac.cn

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Abstract:

Mixed quantum-classical methods are of great interest in simulating dynamic processes of complex molecular systems. We investigated the application of the Ehrenfest method, the surface hopping method, and the mixed quantum classical Liouville equation method to calculate charge transfer rates in the nonadiabatic limit. The three methods were applied to realistic problems of charge transfer in organic semiconductor materials. We found that both the Ehrenfest and surface hopping methods may deviate significantly from the correct result. This deviation is due to an incorrect treatment of the coherence term, and is more severe when high frequency modes are involved.

Key words: Mixed quantum-classical method, Charge transfer, Organic semiconductor material