Exploring the applicability of classical mechanics in H2 scattering and reaction at metal surfaces

Abstract

The ability of classical mechanics to provide acceptable dissociation probabilities and reflectivities for the reaction of H₂ at a single surface site is examined. We find that the initial vibrational state dependence of the dissociation probability at high incident energies is well-reproduced, allowing us to develop an explanation of the results using classical trajectories. The precise details of the motion in the PES elbow are found to be crucial. Extending our analysis to reflectivities, we find reasonable agreement between classical and quantum vibrational state-resolved results, permitting again an analysis in terms of the classical trajectories.