Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H₂ at Pd(100): No Need for a Molecular Precursor Adsorption State

We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H_2/Pd(100) using an ab-initio potential energy surface. We focus on rotational effects in the steering mechanism, which is responsible for the initial decrease of the sticking probability with kinetic energy. In addition, steric effects are briefly discussed.