Quantum calculations for diffractive and rotationally inelastic H2/LiF (001) scattering

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Abstract
Exact close‐coupling calculations for H2 rigid rotor scattering from a LiF (001) surface are presented. Using a standard model potential, rotation‐diffraction transition probabilities are reported for a range of collision energies up to 0.7 eV and for various surface corrugations. The calculations are aimed to serve as a reference for approximate approaches. The exact transition probabilities are compared with existing quasiclassical trajectory calculations and with results obtained by the matrix‐diagonalization sudden method. In agreement with previous approximate treatments it is found that the coupling between rotations and diffractions is only weak so that both can essentially be treated independently.