Molecular orientation dependence of o–p H2 conversion on a 3d impurity sitting on a metal oxide surface

We investigate the molecular orientation dependence of the (o)rtho–(p)ara conversion of H2 interacting with a solid surface. As a first step, we consider the interaction of a H2 and a 3d impurity on a metal oxide surface. Taking the H2-surface electron exchange interaction (Coulomb interaction) and Fermiʹs contact interaction (intra-molecular hyperfine contact interaction) as perturbations, our calculation results indicate that the o–p H2 conversion yield strongly depends on the H2-surface distance and the H–H bond orientation with respect to the surface normal.