Scattering of hydrogen molecules from a reactive surface: Strong off-specular and rotationally inelastic diffraction

Details Scattering of hydrogen molecules from a reactive surface: Strong off-specular and rotationally inelastic diffraction Scattering of hydrogen molecules from a reactive surface: Strong off-specular and rotationally inelastic diffraction

1996-07-19

arxiv.org/abs/mtrl-th/9607010v1

Physics

Condensed Matter

Materials Science

RevTeX, 5 pages, 5 figures, to appear in Chem. Phys. Lett

Scientific paper

10.1016/S0009-2614(96)01221-3

Six-dimensional quantum dynamical calculations of the scattering of H_2 from a Pd(100) surface using a potential energy surface derived from density-functional theory calculations are presented. Due to the corrugation and anisotropy of the PES strong off-specular and rotationally inelastic diffraction is found. The dependence of the diffraction intensitities on the incident kinetic energy is closely examined. In particular we focus on the quantum oscillations for normal and off-normal incidence.

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