State-to-state mode selectivity in the HD plus OH reaction: Perspectives from two product channels

doi:10.1063/1.4952764

	State-to-state mode selectivity in the HD plus OH reaction: Perspectives from two product channels
	Zhao, Bin 1; Sun, Zhigang 2,3; Guo, Hua 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2016-06-07
卷号	144 期号:21
ISSN号	0021-9606
DOI	10.1063/1.4952764
文献子类	Article
英文摘要	The state-to-state quantum dynamics (J(tot) = 0) of the HD + OH(upsilon(2) = 0,1) reaction is studied using a reactant coordinate based method, which allows the analysis of both the H + DOH and D + HOH channels with a single propagation. The stretching vibration of the newly formed bond, namely, the OD bond in DOH and one OH bond in HOH, is excited, thanks to its strong coupling with the reaction coordinate at the transition state. On the other hand, the vibrational energy deposited into the OH reactant (upsilon(2) = 1) is sequestered during the reaction in the spectator OH mode. The combined effect leads to the excitation of both the OD and OH stretching modes in the DOH product, and the dominance of the (002) normal-mode state population in the HOH product, which in the local-mode picture corresponds to the excitation of both OH bonds with one quantum each. The energy flow in this prototypical tetratomic reaction can be understood in terms of the sudden vector projection model. Published by AIP Publishing.
WOS关键词	CONTROLLING BIMOLECULAR REACTIONS ; BOND SELECTED REACTION ; WAVE-PACKET METHOD ; REACTION PROBABILITIES ; 6 DIMENSIONS ; REACTION DYNAMICS ; CROSS-SECTIONS ; QUANTUM ; ENERGY ; EXCITATION
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000378923500017
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/170464]
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
通讯作者	Guo, Hua
作者单位	1.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Bin,Sun, Zhigang,Guo, Hua. State-to-state mode selectivity in the HD plus OH reaction: Perspectives from two product channels[J]. JOURNAL OF CHEMICAL PHYSICS,2016,144(21).
APA	Zhao, Bin,Sun, Zhigang,&Guo, Hua.(2016).State-to-state mode selectivity in the HD plus OH reaction: Perspectives from two product channels.JOURNAL OF CHEMICAL PHYSICS,144(21).
MLA	Zhao, Bin,et al."State-to-state mode selectivity in the HD plus OH reaction: Perspectives from two product channels".JOURNAL OF CHEMICAL PHYSICS 144.21(2016).