Open AccessInfluence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction
Author(s) -
Di He,
Jiuchuang Yuan,
Maodu Chen
Publication year - 2017
Publication title -
scientific reports
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.24
H-Index - 213
ISSN - 2045-2322
DOI - 10.1038/s41598-017-03274-y
Subject(s) - diabatic , rotational–vibrational spectroscopy , excited state , exothermic reaction , excitation , atomic physics , chemistry , wave packet , adiabatic process , endothermic process , potential energy surface , potential energy , physics , molecule , quantum mechanics , adsorption , thermodynamics , organic chemistry
The non-adiabatic state-to-state dynamics of the Li(2p) + H 2 → LiH + H reaction has been studied using the time-dependent wave packet method, based on a set of diabatic potential energy surfaces recently developed by our group. Integral cross sections (ICSs) can be increase more than an order of magnitude by the vibrational excitation of H 2 , whereas the ICSs are barely affected by the rotational excitation of H 2 . Moreover, ICSs of the title reaction with vibrationally excited H 2 decrease rapidly with increasing collision energy, which is a typical feature of non-threshold reaction. This phenomenon implies that the title reaction can transformed from an endothermic to an exothermic reaction by vibrational excitation of H 2 . With the increase of the collision energy, the sideways and backward scattered tendencies of LiH for the Li(2p) + H 2 ( v = 0, j = 0, 1) → LiH + H reactions are enhanced slightly, while the backward scattering tendency of LiH for the Li(2p) + H 2 ( v = 1, j = 0) → LiH + H reaction becomes remarkably weakened. For the reaction with vibrationally excited H 2 molecule, both direct and indirect reaction mechanism exist simultaneously.