A theoretical study of the dissociation of H2/Cu

摘要: We present calculations for the dissociative adsorption of hydrogen molecules on a Cu surface as function initial translational energy and vibrational quantum state. Classical, semiclassical, fully are performed results compared. The potential was based upon total calculation H2 small cluster has been previously employed in dynamical simulations. Our show that low primary beam energies, dissociation occurs primarily via tunneling through activation barrier coordinate. Populating states is shown to enhance reactivity, but not simply by shift. By changing isotope it effects can persist up quite high molecular masses. This because lies coordinate, where reduced mass molecule determines dynamics.