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 inline image 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.