Calculation of thermal effects in the photodesorption of NO from NiO(100) |
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Authors: | S Dittrich T Klüner |
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Institution: | 1.Theoretische Chemie,Carl v. Ossietzky Universit?t Oldenburg,Oldenburg,Germany |
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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.
PACS 79.20.La; 68.43.Tj |
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Keywords: | |
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