Molecular Orientation Dependence of o-p Conversion of H₂ Scattered from a 3d Impurity Sitting on a Metal Oxide Surface

Abstract

We investigate the dynamics of o-p conversion of H₂ scattered from a 3d impurity sitting on a metal oxide surface. We treat Fermi's contact interaction (intra-molecular hyperfine contact interaction) and the H₂-surface electron exchange interaction (Coulomb interaction) as perturbations. Numerically, we calculate the o-p H₂ conversion yield as functions of the H-H bond orientation with respect to the surface normal and translational energy of H₂. We find that the o-p H₂ conversion yield decreases exponentially with increasing translational energy, and strongly depends on the H-H bond orientation with respect to the surface normal. The o-p H₂ conversion yield shows that a perpendicular orientation is preferred over a parallel orientation.