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题名: Kinetics and thermodynamics of electron transfer in debye solvents: An analytical and nonperturbative reduced density matrix theory
作者: Han, Ping;  Xu, Rui-e Xu;  Li, Baiqing;  Xu, Jian;  Cui, Ping;  Mo, Yan;  Yan, YiJing
通讯作者: 严以京
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2006-06-15
DOI: 10.1021/jp062133y
卷: 110, 期:23, 页:11438-11443
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: A nonperturbative electron transfer rate theory is developed on the basis of reduced density matrix dynamics, which can be evaluated readily for the Debye solvent model without further approximation. Not only does it recover for reaction rates the celebrated Marcus' inversion and Kramers' turnover behaviors, but the present theory also predicts reaction thermodynamics, such as equilibrium Gibbs free energy and entropy, some interesting solvent-dependent features that are calling for experimental verification. Moreover, a continued fraction Green's function formalism is also constructed, which can be used together with the Dyson equation technique for efficient evaluation of nonperturbative reduced density matrix dynamics.
关键词[WOS]: DIELECTRIC FRICTION ;  SOLVATION DYNAMICS ;  QUANTUM-MECHANICS ;  LIOUVILLE-SPACE ;  POLAR-SOLVENTS ;  BIOMOLECULES ;  TRANSITION ;  MOTION ;  STATES ;  MODEL
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000238102800061
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/99889
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Hong Kong Univ Sci & Technol, Dept Chem, Kowloon, Hong Kong, Peoples R China

Recommended Citation:
Han, Ping,Xu, Rui-e Xu,Li, Baiqing,et al. Kinetics and thermodynamics of electron transfer in debye solvents: An analytical and nonperturbative reduced density matrix theory[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2006,110(23):11438-11443.
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