Simulation of nonadiabatic processes on surfaces [Elektronische Ressource] / Christian Bach

Simulation of nonadiabatic processeson surfacesChristian BachTechnische Universitat Munc henPhysik-Department T30Univ.-Prof. Dr. A. GroSimulation of nonadiabatic processeson surfacesChristian BachVollstandig er Abdruck der von der Fakultat fur Physik der Technischen UniversitatMunchen zur Erlangung des akademischen Grades einesDoktors der Naturwissenschaften (Dr. rer. nat.)genehmigten Dissertation.Vorsitzende: Univ.-Prof. Dr. K. KrischerPrufer der Dissertation: 1.Prof. Dr. A. Gro 2. Univ.-Prof. Dr. W. Brenig, em.Die Dissertation wurde am 23. Marz 2004 bei der Technischen Universitat Munc heneingereicht und durch die Fakultat fur Physik am 14. Juni 2004 angenommen. AbstractA simple one dimensional two state model for the laser induced desorption and thedesorption of NO from a NiO(100) surface are investigated. This is done by utilising amixed quantum classical algorithm derived from generalised surface hopping [1]. Thealgorithm used is a surface hopping method with optical potentials describing theelectronic excitation and de-excitation processes. The simple model is used to explorethe dependence of the desorption probability on the potential parameters. We showthat the critical parameters are the lifetime, the separation of the minima and thewidth of the excited state potential.For the NO/ NiO(100) system the electronic states taken into account are theground state and one charge transfer state.