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Electron Transfer Dynamics in Solution Using Imaginary-time Split Operator Approach
Wen-juan Zhu,Miao-miao Han,Yi Zhao*
Author NameAffiliationE-mail
Wen-juan Zhu Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Miao-miao Han Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Yi Zhao* Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China yizhao@ustc.edu.cn 
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.
Key words:  Electron transfer, Solvent dynamics, Imaginary time split operator
FundProject:
虚时间分裂算符方法研究溶剂电子转移动力学
朱文娟,韩苗苗,赵仪*
摘要:
在Sumi-Marcus理论中,采用虚时间分裂算符方法研究电子转移动力学.此方法具体应用于计算嗪-1和N,N-二甲基苯胺分子之间的电子转移速率常数.通过计算得到的两种反应物态的平均速率常数和一个长时间的速率常数,揭示了不同的sink函数时的电子转移动力学.在数值模拟过程中还发现了一些新的电子转移特性.
关键词:  电子转移,溶剂化动力学,虚时间分裂算符
DOI:10.1088/1674-0068/20/03/217-223
分类号: