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	Semiclassical treatment of thermally activated electron transfer in the intermediate to strong electronic coupling regime under the fast dielectric relaxation
	Zhao, Y. ; Liang, W. Z. ; Nakamura, H. ; Zhao Y(赵仪)
	2006
关键词	NONADIABATIC UNIMOLECULAR REACTIONS TRANSITION-STATE THEORY ZHU-NAKAMURA THEORY QUANTUM INSTANTON APPROXIMATION PATH-INTEGRAL CALCULATION CURVE CROSSING PROBLEMS SURFACE HOPPING METHOD RATE CONSTANTS CONDENSED MATTER POLAR-SOLVENTS
英文摘要	The generalized nonadiabatic transition-state theory (NA-TST) (Zhao, Y.; et al. J. Chem. Phys. 2004, 121, 8854) is used to study electron transfer with use of the Zhu-Nakamura (ZN) formulas of nonadiabatic transition in the case of fast dielectric relaxation. The rate constant is expressed as a product of the well-known Marcus formula and a coefficient which represents the correction due to the strong electronic coupling. In the case of general multidimensional systems, the Monte Carlo approach is utilized to evaluate the rate by taking into account the multidimensionality of the crossing seam surface. Numerical demonstration is made by using a model system of a collection of harmonic oscillators in the Marcus normal region. The results are naturally coincident with the perturbation theory in the weak electronic coupling limit; while in the intermediate to strong electronic coupling regime where the perturbation theory breaks down the present results are in good agreement with those from the quantum mechanical flux-flux correlation function within the model of effective one-dimensional mode.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/63523]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zhao, Y.,Liang, W. Z.,Nakamura, H.,et al. Semiclassical treatment of thermally activated electron transfer in the intermediate to strong electronic coupling regime under the fast dielectric relaxation[J],2006.
APA	Zhao, Y.,Liang, W. Z.,Nakamura, H.,&赵仪.(2006).Semiclassical treatment of thermally activated electron transfer in the intermediate to strong electronic coupling regime under the fast dielectric relaxation..
MLA	Zhao, Y.,et al."Semiclassical treatment of thermally activated electron transfer in the intermediate to strong electronic coupling regime under the fast dielectric relaxation".(2006).

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