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论文类型：期刊论文

发表时间：2017-06-08

发表刊物：SCIENTIFIC REPORTS

收录刊物：SCIE、PubMed、Scopus

卷号：7

期号：1

页面范围：3084

ISSN号：2045-2322

摘要：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) + H2(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.