Off-normal incidence dissociative sticking of H-2 on Cu(100) studied using six-dimensional quantum calculations

摘要

Six-dimensional quantum calculations of the sticking probability for H-2 hitting a Cu(100) surface with off-normal incidence are presented. The multiconfiguration time-dependent Hartree approach is employed for an efficient wave-packet propagation. The sticking probability is calculated for different initial momenta parallel to the surface. In contrast with the picture described in the literature, the sticking probability was found to depend on the parallel momentum. The results are explained by the topology of the potential-energy surface, which shows significant corrugation with a moderate variation of the barrier height with the surface site. (c) 2005 American Institute of Physics.