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题名: Quantum State-to-State Dynamics of the H plus LiH -> H-2 + Li Reaction
作者: He, Xiaohu1, 2, 3;  Wu, Hui2;  Zhang, Peiyu2;  Zhang, Yan2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2015-08-20
DOI: 10.1021/acs.jpca.5b05178
卷: 119, 期:33, 页:8912-8921
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
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.
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
语种: 英语
WOS记录号: WOS:000360026500017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146470
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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