Theory of proton coupled electron transfer reactions: Assessing the Born-Oppenheimer approximation for the proton motion using an analytically solvable model
文献类型：期刊论文
| 作者 | Zheng, Renhui; Jing, Yuanyuan; Chen, Liping; Shi, Qiang |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000286658800006 |
| 出版者 | ELSEVIER SCIENCE BV |
| 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. |
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来源：化学研究所
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