Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 理论与交叉研究部

	Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface
	Song, Hongwei 1; Lu, Yunpeng 2; Li, Jun 3; Yang, Minghui 1; Guo, Hua 4
刊名	JOURNAL OF CHEMICAL PHYSICS
	2016-04-28
卷号	144 期号:16
英文摘要	An initial state selected time-dependent wave packet method is applied to study the dynamics of the OH + CHD3 reaction with a six-dimensional model on a newly developed full-dimensional ab initio potential energy surface (PES). This quantum dynamical (QD) study is complemented by full-dimensional quasi-classical trajectory (QCT) calculations on the same PES. The QD results indicate that both translational energy and the excitation of the CH stretching mode significantly promote the reaction while the excitation of the umbrella mode has a negligible effect on the reactivity. For this early barrier reaction, interestingly, the CH stretching mode is more effective than translational energy in promoting the reaction except at very low collision energies. These QD observations are supported by QCT results. The higher efficacy of the CH stretching model in promoting this early barrier reaction is inconsistent with the prediction of the naively extended Polanyi's rules, but can be rationalized by the recently proposed sudden vector projection model. Published by AIP Publishing.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	QUANTUM SCATTERING CALCULATIONS ; POTENTIAL-ENERGY SURFACE ; TRANSITION-STATE THEORY ; ENTRANCE CHANNEL COMPLEXES ; REACTION DYNAMICS ; RATE CONSTANTS ; BIMOLECULAR REACTIONS ; TRANSLATIONAL ENERGY ; CHEMICAL-REACTION ; BOND SELECTIVITY
收录类别	SCI
语种	英语
WOS记录号	WOS:000375785800029
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/9361]
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.Chinese Acad Sci, Key Lab Magnet Resonance Biol Syst, Natl Ctr Magnet Resonance Wuhan,Wuhan Inst Phys &, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore 3.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400044, Peoples R China 4.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
推荐引用方式 GB/T 7714	Song, Hongwei,Lu, Yunpeng,Li, Jun,et al. Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2016,144(16).
APA	Song, Hongwei,Lu, Yunpeng,Li, Jun,Yang, Minghui,&Guo, Hua.(2016).Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface.JOURNAL OF CHEMICAL PHYSICS,144(16).
MLA	Song, Hongwei,et al."Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface".JOURNAL OF CHEMICAL PHYSICS 144.16(2016).