HOW STEEPLY CURVED REACTION PATHS INFLUENCE DISSOCIATION AND VIBRATIONAL-EXCITATION PROCESSES

We investigate dynamical effects related to the dissociative adsorption and the vibrational excitation of H-2 molecules scattering from a metal surface. Recent total energy calculations have found that activation barriers can be rather late along the reaction path, and that the geometry of the transition state can be skewed with respect to the surface. We have designed a set of model 2-dimensional potentials based on recent ab initio results and have performed time-dependent quantum simulations on them. We show how the change in the curvature of the potential can significantly effect the dissociation and vibrational excitation.