title: Quantum State-to-State Dynamics of the H + LiH → H2 + Li Reaction.
abstract: State-to-state quantum dynamics calculations for the H + LiH (v = 0-1, j = 0) → H2 + 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, j = 0) reaction are found to be in agreement with previous literature results. Product state-resolved integral cross sections and rate constants reveal that the H2 products are preferred to be formed in their rovibrational excited states. The differential cross sections show that the intensity of forward scattering for the H2 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 H2 products. It is related to the "attractive" feature of the underlying PES.
authors.affiliation: †School of Chemical Engineering, Dalian University of Technology, Dalian 116023, China.|‡State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China.|§University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Xiaohu
authors.initials: X
authors.lastname: He
authors.affiliation: ‡State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China.
authors.forename: Hui
authors.initials: H
authors.lastname: Wu
authors.affiliation: ‡State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China.
authors.forename: Peiyu
authors.initials: P
authors.lastname: Zhang
authors.affiliation: ‡State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China.
authors.forename: Yan
authors.initials: Y
authors.lastname: Zhang