When classical trajectories get to quantum accuracy: The scattering of H2 on Pd(111)

Abstract

When elementary reactive processes occur at such low energies that only a few states of reactants and/or products are available, quantum effects strongly manifest and the standard description of the dynamics within the classical framework fails. We show here, for H scattering on Pd(111), that by pseudoquantizing in the spirit of Bohr the relevant final actions of the system, along with adequately treating the diffraction-mediated trapping of the incoming wave, classical simulations achieve an unprecedented agreement with state-of-the-art quantum dynamics calculations.