caa a22 4500 463211421 CHVBK 20180405153142.0 cr unu---uuuuu 170326e20070801xx s 000 0 eng 10.1007/s00339-007-4055-0 doi (NATIONALLICENCE)springer-10.1007/s00339-007-4055-0 Calculation of thermal effects in the photodesorption of NO from NiO(100) [Elektronische Daten] [S. Dittrich, T. Klüner] 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. Springer-Verlag, 2007 Dittrich S. Theoretische Chemie, Carl v. Ossietzky Universität Oldenburg, Carl-von-Ossietzky-Str. 9-11, 26129, Oldenburg, Germany aut Klüner T. Theoretische Chemie, Carl v. Ossietzky Universität Oldenburg, Carl-von-Ossietzky-Str. 9-11, 26129, Oldenburg, Germany aut Applied Physics A Springer-Verlag 88/3(2007-08-01), 571-577 0947-8396 88:3<571 2007 88 339 https://doi.org/10.1007/s00339-007-4055-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00339-007-4055-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Dittrich S. Theoretische Chemie, Carl v. Ossietzky Universität Oldenburg, Carl-von-Ossietzky-Str. 9-11, 26129, Oldenburg, Germany aut NATIONALLICENCE 700 1- Klüner T. Theoretische Chemie, Carl v. Ossietzky Universität Oldenburg, Carl-von-Ossietzky-Str. 9-11, 26129, Oldenburg, Germany aut NATIONALLICENCE 773 0- Applied Physics A Springer-Verlag 88/3(2007-08-01), 571-577 0947-8396 88:3<571 2007 88 339 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer