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Kinetics and thermodynamics of electron transfer in debye solvents: An analytical and nonperturbative reduced density matrix theory
Han, Ping; Xu, Rui-e Xu; Li, Baiqing; Xu, Jian; Cui, Ping; Mo, Yan; Yan, YiJing; Yan YJ(严以京); Yan YJ(严以京)
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2006-06-15
DOI10.1021/jp062133y
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
关键词[WOS]DIELECTRIC FRICTION ; SOLVATION DYNAMICS ; QUANTUM-MECHANICS ; LIOUVILLE-SPACE ; POLAR-SOLVENTS ; BIOMOLECULES ; TRANSITION ; MOTION ; STATES ; MODEL
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.
语种英语
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WOS记录号WOS:000238102800061
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被引频次:19[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/99889
专题中国科学院大连化学物理研究所
通讯作者Yan YJ(严以京); Yan YJ(严以京)
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
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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.
APA Han, Ping.,Xu, Rui-e Xu.,Li, Baiqing.,Xu, Jian.,Cui, Ping.,...&严以京.(2006).Kinetics and thermodynamics of electron transfer in debye solvents: An analytical and nonperturbative reduced density matrix theory.JOURNAL OF PHYSICAL CHEMISTRY B,110(23),11438-11443.
MLA Han, Ping,et al."Kinetics and thermodynamics of electron transfer in debye solvents: An analytical and nonperturbative reduced density matrix theory".JOURNAL OF PHYSICAL CHEMISTRY B 110.23(2006):11438-11443.
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