Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction

• Published in: Scientific reports 2017-06, Vol.7 (1), p.1-12, Article 3084
• Main Authors: He, Di, Yuan, Jiuchuang, Chen, Maodu
• Format: Article
• Language: English
• Subjects: 119/118; 639/638/440/950; 639/766/36/1120; Adiabatic; Energy; Humanities and Social Sciences; Influence; Lasers; multidisciplinary; Probability; Science; Science (multidisciplinary)
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-017-03274-y

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.