Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction

doi:10.1063/1.4978685124303

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

	Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction
	Qi, Ji 1; Yang, Minghui 1; Li, Jun 2; Song, Hongwei 1; Lu, Dandan 2
刊名	JOURNAL OF CHEMICAL PHYSICS
	2017-03-28
卷号	146 期号:12
DOI	10.1063/1.4978685124303
文献子类	Article
英文摘要	The prototypical multi-channel reaction H + H2S -> H-2 + SH/ H + H2S has been investigated using the full-dimensional quantum scattering and quasi-classical trajectory methods to unveil the underlying competition mechanism between different product channels and the mode specificity. This reaction favors the abstraction channel over the exchange channel. For both channels, excitations in the two stretching modes promote the reaction with nearly equal efficiency and are more efficient than the bending mode excitation. However, they are all less efficient than the translational energy. In addition, the experimentally observed non-Arrhenius temperature dependence of the thermal rate constants is reasonably reproduced by the quantum dynamics calculations, confirming that the nonArrhenius behavior is caused by the pronounced quantum tunneling. Published by AIP Publishing.
WOS关键词	CENTRIFUGAL SUDDEN APPROXIMATION ; ARRHENIUS TEMPERATURE-DEPENDENCE ; INTEGRAL CROSS-SECTIONS ; DIATOM-DIATOM REACTIONS ; BIMOLECULAR REACTIONS ; HYDROGEN-SULFIDE ; RESONANCE FLUORESCENCE ; REACTION PROBABILITIES ; MODE SPECIFICITY ; H-2+OH REACTION
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000397929300042
资助机构	National Natural Science Foundation of China(21603266 ; National Natural Science Foundation of China(21603266 ; 21573027 ; 21573027 ; 21373266) ; 21373266) ; National Natural Science Foundation of China(21603266 ; National Natural Science Foundation of China(21603266 ; 21573027 ; 21573027 ; 21373266) ; 21373266)
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/10887]
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, Natl Ctr Magnet Resonance Wuhan, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 401331, Peoples R China
推荐引用方式 GB/T 7714	Qi, Ji,Yang, Minghui,Li, Jun,et al. Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2017,146(12).
APA	Qi, Ji,Yang, Minghui,Li, Jun,Song, Hongwei,&Lu, Dandan.(2017).Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction.JOURNAL OF CHEMICAL PHYSICS,146(12).
MLA	Qi, Ji,et al."Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction".JOURNAL OF CHEMICAL PHYSICS 146.12(2017).