H(D)+LiH+→H2(HD)+Li+ reaction dynamics on its ground electronic state X1A1 and vector correlations

Abstract

Dynamics of the [Formula: see text] reaction has been investigated by means of quasi-classical trajectory (QCT) calculations on the ground state X1A1 potential energy surface. The H2 (HD) product rotational alignment parameters as well as the angular distributions show that the reaction is dominated by fast abstraction reaction mechanism. The reaction evolving scenario is proposed so that the product rotational angular moment tends to be perpendicular to the reactant velocity vector. The rupture time is inferred near to or less than within one rotational period. We predicted that the increasing collision energy cannot be channeled into the product vibrational excitation effectively. This can help for further experimental tests.