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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)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2006-06-15
DOI10.1021/jp062133y
Volume110Issue:23Pages:11438-11443
Indexed BySCI
SubtypeArticle
Department11
Funding Project1101
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordDIELECTRIC FRICTION ; SOLVATION DYNAMICS ; QUANTUM-MECHANICS ; LIOUVILLE-SPACE ; POLAR-SOLVENTS ; BIOMOLECULES ; TRANSITION ; MOTION ; STATES ; MODEL
AbstractA 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.
Language英语
URL查看原文
WOS IDWOS:000238102800061
Citation statistics
Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/99889
Collection中国科学院大连化学物理研究所
Corresponding AuthorYan YJ(严以京); Yan YJ(严以京)
Affiliation1.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
GB/T 7714
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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