Selectivity in the inelastic rotational scattering of hydrogen molecules from graphite

Abstract

The inelastic scattering of hydrogen molecules in well-defined roto-vibrational states, impinging a graphite surface from sub-thermal up to hyper-thermal collision energies, has been investigated by using a new Potential Energy Surface, formulated in terms of a recently proposed Improved Lennard Jones model, suitable to describe non-covalent interactions in the full space of the configurations. The collision dynamics is studied by a semiclassical method. The focus has been on behaviour of molecules initially in low-medium lying roto-vibrational states, for which, under the assumed conditions, initial vibrational state is in general preserved during the collision. For the rotational relaxation, some selectivities in the final state formation have been characterized. They are emerging especially at low collision energies, where the scattering is manly driven by the attractive forces controlling the physical adsorption. The rotational and vibrational accommodation coefficients have been evaluated and found to be in agreement with those reported in literature.