Dissociation and atom recombination of H-2 and D-2 on metallic surfaces: A theoretical survey

The inelastic and dissociative chemisorption of H-2 (v,j) and D-2 (v,j) on Cu surfaces has been studied in a wide range of collisional kinetic energies below and above the activation barriers to dissociation. The dynamic calculations have been performed within a fully multi-dimensional semiclassical and a two-dimensional quantum wave packet approach. The important aspects concerning the different behaviours of vibrationally excited molecules coming from the gas-phase and dissociating on the surface are presented and discussed. The hydrogen atom recombination via Eley-Rideal mechanism has been also studied and the relevant rate coefficient as a function of the translational temperature of the gas-phase atom has been calculated.