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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
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2015-09-14
DOI10.1063/1.4930860
Volume143Issue:10
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOLYMER MOLECULAR-DYNAMICS ; CHEMICAL-REACTION RATES ; MECHANICS
AbstractThe 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.
Language英语
WOS IDWOS:000361572900002
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146551
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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