Electron Transfer Dynamics in Solution Using Imaginary-time Split Operator Approach |
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| Authors: | Wen-juan Zhu Miao-miao Han Yi Zhao |
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| 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. |
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| Keywords: | Electron transfer Solvent dynamics Imaginary time split operator |
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