Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH4 -> H2O + CH3 reaction

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	Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH4 -> H2O + CH3 reaction
	Song, Hongwei 1; Lee, Soo-Ying 1; Yang, Minghui 2; Lu, Yunpeng 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2013-10-21
卷号	139 期号:15
英文摘要	The reaction dynamics of hydroxyl radical with methane has been investigated using time-dependent wave packet approach within reduced six-and seven-dimensional models. Initial state-selected total reaction probabilities and integral cross sections for the hydrogen abstraction reaction have been computed on the empirical potential energy surface developed by Espinosa-Garcia et al. [J. Chem. Phys. 112, 5731 (2000)]. Excitations of the CH stretching mode and/or the CH3 umbrella mode enhance the reaction. They are, however, both less efficient than translational energy in promoting the reaction, at least at low collision energies. Also, we studied the accuracy of two approximations: centrifugal sudden (CS) and J-shifting (JS), in the calculations of the integral cross sections by a comparison to coupled-channel (CC) calculations. The integral cross sections obtained indicated that the CS approximation works well over the whole energy range studied, and the JS approximation gives accurate cross sections at low collision energies, while noticeably overestimates them at relatively high collision energies. In addition, the OH radical acts as a good spectator as it has a negligible effect on the reaction. (C) 2013 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]	POTENTIAL-ENERGY SURFACE ; TRANSITION-STATE THEORY ; CENTRIFUGAL SUDDEN APPROXIMATION ; ENTRANCE CHANNEL COMPLEXES ; INTEGRAL CROSS-SECTIONS ; DIATOM-DIATOM REACTIONS ; RATE CONSTANTS ; AB-INITIO ; SCATTERING CALCULATIONS ; H-2+OH REACTION
收录类别	SCI
语种	英语
WOS记录号	WOS:000326116600028
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/841]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore 2.Chinese Acad Sci, Key Lab Magnet Resonance Biol Syst, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance,Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Song, Hongwei,Lee, Soo-Ying,Yang, Minghui,et al. Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH4 -> H2O + CH3 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(15).
APA	Song, Hongwei,Lee, Soo-Ying,Yang, Minghui,&Lu, Yunpeng.(2013).Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH4 -> H2O + CH3 reaction.JOURNAL OF CHEMICAL PHYSICS,139(15).
MLA	Song, Hongwei,et al."Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH4 -> H2O + CH3 reaction".JOURNAL OF CHEMICAL PHYSICS 139.15(2013).