Theory of proton coupled electron transfer reactions: Assessing the Born-Oppenheimer approximation for the proton motion using an analytically solvable model

doi:10.1016/j.chemphys.2010.11.001

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	Theory of proton coupled electron transfer reactions: Assessing the Born-Oppenheimer approximation for the proton motion using an analytically solvable model
	Zheng, Renhui; Jing, Yuanyuan; Chen, Liping; Shi, Qiang
刊名	CHEMICAL PHYSICS
	2011-01-24
卷号	379 期号:1-3 页码:39-45
关键词	Proton Coupled Electron Transfer Duschinsky Rotation Effect Vibrational Coherence
ISSN号	0301-0104
DOI	10.1016/j.chemphys.2010.11.001
英文摘要	By employing an analytically solvable model including the Duschinsky rotation effect, we investigated the applicability of the commonly used Born-Oppenheimer (BO) approximation for separating the proton and proton donor-acceptor motions in theories of proton coupled electron transfer (PCET) reactions. Comparison with theories based on the BO approximation shows that, the BO approximation for the proton coordinate is generally valid while some further approximations may become inaccurate in certain range of parameters. We have also investigated the effect of vibrationally coherent tunneling in the case of small reorganization energy, and shown that it plays an important role on the rate constant and kinetic isotope effect. (C) 2010 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000286658800006
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/73887]
专题	中国科学院化学研究所
通讯作者	Shi, Qiang
作者单位	Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zheng, Renhui,Jing, Yuanyuan,Chen, Liping,et al. Theory of proton coupled electron transfer reactions: Assessing the Born-Oppenheimer approximation for the proton motion using an analytically solvable model[J]. CHEMICAL PHYSICS,2011,379(1-3):39-45.
APA	Zheng, Renhui,Jing, Yuanyuan,Chen, Liping,&Shi, Qiang.(2011).Theory of proton coupled electron transfer reactions: Assessing the Born-Oppenheimer approximation for the proton motion using an analytically solvable model.CHEMICAL PHYSICS,379(1-3),39-45.
MLA	Zheng, Renhui,et al."Theory of proton coupled electron transfer reactions: Assessing the Born-Oppenheimer approximation for the proton motion using an analytically solvable model".CHEMICAL PHYSICS 379.1-3(2011):39-45.