Abstract
The influence of temperature in the photodesorption of NO from a NiO(100)-surface is studied with a two-dimensional quantum wave packet approach. The complete process including laser-induced excitation and subsequent relaxation is treated explicitly from first principles. The electronic quenching caused by the interaction of the excited adsorbate–substrate system with electron–hole-pairs in the surface is treated with the surrogate Hamiltonian approach. We have implemented a parallelization scheme of the wave packet propagation based on a one-dimensional data decomposition to perform simulations in a reasonable computing time. The results are compared with mixed quantum-classical simulations and with experimental measurements. Both desorption yield and mean velocity of the desorbing molecules were enhanced with increasing temperature. The calculated rotational temperatures are consistent with experimental results.
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