Quantum State-to-State Dynamics of the H plus LiH -> H-2 + Li Reaction

	Quantum State-to-State Dynamics of the H plus LiH -> H-2 + Li Reaction
	He, Xiaohu 1,2,3; Wu, Hui 2; Zhang, Peiyu 2; Zhang, Yan 2
刊名	journal of physical chemistry a
	2015-08-20
卷号	119 期号:33 页码:8912-8921
英文摘要	state-to-state quantum dynamics calculations for the h + lih (v = 0-1, j = 0) -> h-2 + li reactions are performed based on an ab initio ground electronic state potential energy surface (pes). total and product state-resolved integral and differential cross sections and rate constants are calculated. the present total integral cross sections and rate constants for the h + lih (v = 0, = 0) reaction are found to be in agreement with previous literature results. product state-resolved integral cross sections and rate constants reveal that the h-2 products are preferred to be formed in their rovibrational excited states. the differential cross sections show that the intensity of forward scattering for the h-2 products in their rovibrational excited states is stronger than other states. the mechanisms for the v = 0 and v = 1 reactions are found to be highly consistent with each other. further, the influence of the stripping mechanism on the h + lih reaction is studied. it is found that the stripping mechanism could be responsible for the decrease of the reactivity, the product state distribution, and scattering direction of the h-2 products. it is related to the "attractive" feature of the underlying pes.
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]	wave-packet dynamics ; potential-energy surfaces ; reagent vibrational-excitation ; reactive scattering ; early universe ; collision energy ; h+hli scattering ; trajectory calculations ; lithium chemistry ; cross-sections
收录类别	SCI
语种	英语
WOS记录号	WOS:000360026500017
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146470]
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.Dalian Univ Technol, Sch Chem Engn, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	He, Xiaohu,Wu, Hui,Zhang, Peiyu,et al. Quantum State-to-State Dynamics of the H plus LiH -> H-2 + Li Reaction[J]. journal of physical chemistry a,2015,119(33):8912-8921.
APA	He, Xiaohu,Wu, Hui,Zhang, Peiyu,&Zhang, Yan.(2015).Quantum State-to-State Dynamics of the H plus LiH -> H-2 + Li Reaction.journal of physical chemistry a,119(33),8912-8921.
MLA	He, Xiaohu,et al."Quantum State-to-State Dynamics of the H plus LiH -> H-2 + Li Reaction".journal of physical chemistry a 119.33(2015):8912-8921.