Classical and quantum dynamics on the collinear potential energy surface for the reaction of Li with H2 Original Research Article

Extensive Valence Bond (VB) calculations using non-orthogonal, spin-coupled wavefunctions with optimized orbitals have been employed to analyse the reactive region for the title process. Both the exothermic channel and the reverse, endothermic process are of strong astrophysical interest although no previous calculations have been available on both the reactive dynamics and the interaction energy surface. The specific features of the potential are analysed for some indicative configurations and classical trajectory calculations are carried out for the special collinear arrangement. In the latter instance, quantum time-dependent wavepacket calculations have also been performed and the two sets of results are found to be in rather good accord with each other. Some consequences of these exploratory calculations are discussed in detail.