Electron transfer dynamics: Zusman equation versus exact theory
Shi, Qiang1; Chen, Liping1; Nan, Guangjun1; Xu, Ruixue2; Yan, YiJing3
AbstractThe Zusman equation has been widely used to study the effect of solvent dynamics on electron transfer reactions. However, application of this equation is limited by the classical treatment of the nuclear degrees of freedom. In this paper, we revisit the Zusman equation in the framework of the exact hierarchical equations of motion formalism, and show that a high temperature approximation of the hierarchical theory is equivalent to the Zusman equation in describing electron transfer dynamics. Thus the exact hierarchical formalism naturally extends the Zusman equation to include quantum nuclear dynamics at low temperatures. This new finding has also inspired us to rescale the original hierarchical equations and incorporate a filtering algorithm to efficiently propagate the hierarchical equations. Numerical exact results are also presented for the electron transfer reaction dynamics and rate constant calculations. (C) 2009 American Institute of Physics. DOI: 10.1063/1.3125003]
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WOS IDWOS:000266885200052
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Document Type期刊论文
Corresponding AuthorShi, Qiang
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China
3.Hong Kong Univ Sci & Technol, Dept Chem, Kowloon, Hong Kong, Peoples R China
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GB/T 7714
Shi, Qiang,Chen, Liping,Nan, Guangjun,et al. Electron transfer dynamics: Zusman equation versus exact theory[J]. JOURNAL OF CHEMICAL PHYSICS,2009,130(16).
APA Shi, Qiang,Chen, Liping,Nan, Guangjun,Xu, Ruixue,&Yan, YiJing.(2009).Electron transfer dynamics: Zusman equation versus exact theory.JOURNAL OF CHEMICAL PHYSICS,130(16).
MLA Shi, Qiang,et al."Electron transfer dynamics: Zusman equation versus exact theory".JOURNAL OF CHEMICAL PHYSICS 130.16(2009).
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