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Communication: Rate coefficients of the H + CH4 -> H-2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface
Meng, Qingyong; Chen, Jun; Zhang, Dong H.1
刊名JOURNAL OF CHEMICAL PHYSICS
2015-09-14
DOI10.1063/1.4930860
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
关键词[WOS]POLYMER MOLECULAR-DYNAMICS ; CHEMICAL-REACTION RATES ; MECHANICS
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.
语种英语
WOS记录号WOS:000361572900002
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146551
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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).
APA Meng, Qingyong,Chen, Jun,&Zhang, Dong H..(2015).Communication: Rate coefficients of the H + CH4 -> H-2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface.JOURNAL OF CHEMICAL PHYSICS,143(10).
MLA Meng, Qingyong,et al."Communication: Rate coefficients of the H + CH4 -> H-2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface".JOURNAL OF CHEMICAL PHYSICS 143.10(2015).
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