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Quantum rate dynamics for proton transfer reactions in condensed phase: The exact hierarchical equations of motion approach
Chen, Liping; Shi, Qiang
2009-04-07
Source PublicationJOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
Volume130Issue:13
AbstractWe apply the recently developed Liouville space hierarchical equations of motion (HEOM) method to calculate the quantum rate dynamics for a model system of proton transfer reaction in condensed phase, which consist of a double well coupled to a harmonic bath with the Debye spectral density. The HEOM method provides a new way to directly calculate nonequilibrium reduced system dynamics, and the calculated reaction rate constants compare well with previous numerical exact results. The HEOM method also allows us to perform long time simulations, which enables systematic studies of the reaction dynamics at low frictions. The applicability of perturbative quantum master equations at various orders is also investigated by comparing with numerical exact HEOM results.
KeywordChemical Exchanges Master Equation Perturbation Theory Reaction Kinetics Theory Reaction Rate Constants
DOI10.1063/1.3097128
Indexed BySCI
Language英语
WOS IDWOS:000265053200040
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/66672
Collection中国科学院化学研究所
Corresponding AuthorChen, Liping
AffiliationChinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Chen, Liping,Shi, Qiang. Quantum rate dynamics for proton transfer reactions in condensed phase: The exact hierarchical equations of motion approach[J]. JOURNAL OF CHEMICAL PHYSICS,2009,130(13).
APA Chen, Liping,&Shi, Qiang.(2009).Quantum rate dynamics for proton transfer reactions in condensed phase: The exact hierarchical equations of motion approach.JOURNAL OF CHEMICAL PHYSICS,130(13).
MLA Chen, Liping,et al."Quantum rate dynamics for proton transfer reactions in condensed phase: The exact hierarchical equations of motion approach".JOURNAL OF CHEMICAL PHYSICS 130.13(2009).
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