Influence of collision energy and reagent vibrational excitation on the dynamics of the reaction H + LiH

We present a detailed quasiclassical trajectory (QCT) study of the dynamics corresponding to the reaction H + LiH proceeding via depletion and H‐exchange paths on a new potential energy surface of the electronic ground state. The effects of collision energy and reagent initial vibrational excitation on the reaction probability and cross sections are studied over a wide range of collision energies. The QCT‐calculated reaction probability and cross sections are in good agreement with previous time‐dependent wave packet results. More importantly, we found that the vibrational excitation of LiH molecule inhibits the LiH depletion reaction, whereas it promotes the H‐exchange reaction. In addition, the differential cross sections calculated for the depletion reaction at different collision energies and excitation states indicate a strong forward scattering of the product molecule H₂. © 2013 Wiley Periodicals, Inc.