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题名: Communication: Rate coefficients of the H + CH4 -> H-2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface
作者: Meng, Qingyong;  陈俊;  Zhang, Dong H.1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-09-14
DOI: 10.1063/1.4930860
卷: 143, 期:10
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The ring polymer molecular dynamics (RPMD) calculations are performed to calculate rate constants for the title reaction on the recently constructed potential energy surface based on permutation invariant polynomial (PIP) neural-network (NN) fitting [J. Li et al., J. Chem. Phys. 142, 204302 (2015)]. By inspecting convergence, 16 beads are used in computing free-energy barriers at 300 K <= T <= 1000 K, while different numbers of beads are used for transmission coefficients. The present RPMD rates are in excellent agreement with quantum rates computed on the same potential energy surface, as well as with the experimental measurements, demonstrating further that the RPMD is capable of producing accurate rates for polyatomic chemical reactions even at rather low temperatures. (C) 2015 AIP Publishing LLC.
关键词[WOS]: POLYMER MOLECULAR-DYNAMICS ;  CHEMICAL-REACTION RATES ;  MECHANICS
语种: 英语
WOS记录号: WOS:000361572900002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146551
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Meng, Qingyong,Chen, Jun,Zhang, Dong H.. Communication: Rate coefficients of the H + CH4 -> H-2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2015,143(10).
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