SCATTERING OF HYDROGEN MOLECULES FROM A REACTIVE SURFACE - STRONG OFF-SPECULAR AND ROTATIONALLY INELASTIC DIFFRACTION

Six-dimensional quantum dynamical calculations of the scattering of H- 2 from a Pd (100) surface using a potential energy surface derived fro m density functional theory calculations are presented. Due to the cor rugation and anisotropy of the PES strong off-specular and rotationall y inelastic diffraction is found. The dependence of the diffraction in tensitities on the incident kinetic energy is closely examined. In par ticular we focus on the quantum oscillations for normal and off-normal incidence.