Wen-juan Zhu, Miao-miao Han, Yi Zhao. Electron Transfer Dynamics in Solution Using Imaginary-time Split Operator Approach[J]. Chinese Journal of Chemical Physics , 2007, 20(3): 217-223. doi: 10.1088/1674-0068/20/03/217-223
Citation: Wen-juan Zhu, Miao-miao Han, Yi Zhao. Electron Transfer Dynamics in Solution Using Imaginary-time Split Operator Approach[J]. Chinese Journal of Chemical Physics , 2007, 20(3): 217-223. doi: 10.1088/1674-0068/20/03/217-223

Electron Transfer Dynamics in Solution Using Imaginary-time Split Operator Approach

doi: 10.1088/1674-0068/20/03/217-223
Funds:  This work was supported by the National Natural Science Foundation of China (No.20333020, No.20473080), and the National Basic Research Program of China (973 Program)(No.2006CB922004)
  • Received Date: 2006-08-21
  • An imaginary-time split operator approach is proposed to study electron transfer (ET) dynamics using Sumi-Marcus theory. The approach is applied to evaluate the intermolecular ET rate between oxazine 1 and N,N-dimethlaniline. By measuring the two average survival times of the donor state probability and the rate constant in long time limit, the full kinetics of the ET is revealed with a variety of sink functions. Several new properties for the ET have been found in numerical simulations.
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Electron Transfer Dynamics in Solution Using Imaginary-time Split Operator Approach

doi: 10.1088/1674-0068/20/03/217-223
Funds:  This work was supported by the National Natural Science Foundation of China (No.20333020, No.20473080), and the National Basic Research Program of China (973 Program)(No.2006CB922004)

Abstract: An imaginary-time split operator approach is proposed to study electron transfer (ET) dynamics using Sumi-Marcus theory. The approach is applied to evaluate the intermolecular ET rate between oxazine 1 and N,N-dimethlaniline. By measuring the two average survival times of the donor state probability and the rate constant in long time limit, the full kinetics of the ET is revealed with a variety of sink functions. Several new properties for the ET have been found in numerical simulations.

Wen-juan Zhu, Miao-miao Han, Yi Zhao. Electron Transfer Dynamics in Solution Using Imaginary-time Split Operator Approach[J]. Chinese Journal of Chemical Physics , 2007, 20(3): 217-223. doi: 10.1088/1674-0068/20/03/217-223
Citation: Wen-juan Zhu, Miao-miao Han, Yi Zhao. Electron Transfer Dynamics in Solution Using Imaginary-time Split Operator Approach[J]. Chinese Journal of Chemical Physics , 2007, 20(3): 217-223. doi: 10.1088/1674-0068/20/03/217-223

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