Communication: Rate coefficients of the H + CH4 -> H-2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface

	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
卷号	143 期号:10
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000361572900002
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146551]
专题	大连化学物理研究所_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
推荐引用方式 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).