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 kinet ic energies below and above the activation barriers to dissociation. T he dynamic calculations have been performed within a fully multi-dimen sional semiclassical and a two-dimensional quantum wave packet approac h. The important aspects concerning the different behaviours of vibrat ionally excited molecules coming from the gas-phase and dissociating o n the surface are presented and discussed. The hydrogen atom recombina tion 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.