title: Mode specific dynamics in the H2+ SH → H + H2S reaction.
abstract: Full-dimensional coupled-channel quantum scattering and quasi-classical trajectory calculations have been carried out and analyzed to unravel the mode specific dynamics in the H2+ SH → H + H2S reaction employing two different accurate neural network representations of an ab initio global potential energy surface at the coupled cluster level. Strong mode selectivity was found and partially rationalized by the sudden vector projection model. Specifically, the vibrational excitation of H2remarkably enhances the reactivity while its rotational excitation only slightly promotes the reaction. On the other hand, the reactant SH acts as a good spectator, whose vibrational and rotational excitations have a negligible effect on the reaction.
authors.affiliation: School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China. jli15@cqu.edu.cn.
authors.forename: Dandan
authors.initials: D
authors.lastname: Lu
authors.affiliation: Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China. hwsong@wipm.ac.cn.
authors.forename: Ji
authors.identifier: http://orcid.org/0000-0002-7308-8862
authors.initials: J
authors.lastname: Qi
authors.affiliation: Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China. hwsong@wipm.ac.cn.
authors.forename: Minghui
authors.initials: M
authors.lastname: Yang
authors.affiliation: Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Bochum 44780, Germany. joerg.behler@theochem.ruhr-uni-bochum.de.
authors.forename: Jörg
authors.initials: J
authors.lastname: Behler
authors.affiliation: Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China. hwsong@wipm.ac.cn.
authors.forename: Hongwei
authors.initials: H
authors.lastname: Song
authors.affiliation: School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China. jli15@cqu.edu.cn.
authors.forename: Jun
authors.initials: J
authors.lastname: Li