Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum-dynamics calculations

By performing six-dimensional quantum-dynamical calculations on potential energy surfaces derived from density functional theory total-energy calculations, we have determined the sticking probability of H2 on Rh(100), Pd(100) and Ag(100). In particular, we have focused on the dependence of the sticking probability on the initial rotational state of the impinging hydrogen beam. The dynamical results are related to features of the relevant potential energy surface.