Quantum rate dynamics for proton transfer reactions in condensed phase: The exact hierarchical equations of motion approach
文献类型：期刊论文
| 作者 | Chen, Liping; Shi, Qiang |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2009-04-07 |
| 卷号 | 130期号:13 |
| 关键词 | Chemical Exchanges Master Equation Perturbation Theory Reaction Kinetics Theory Reaction Rate Constants |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.3097128 |
| 英文摘要 | We 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000265053200040 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/66671]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Chen, Liping |
| 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 | 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). |
入库方式： OAI收割
来源：化学研究所
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