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

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.