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O: Oberflächenphysik

O 7: Surface reactions I

O 7.2: Vortrag

Montag, 27. März 2006, 11:30–11:45, WIL C207

Description and analysis of non-adiabatic effects in surface processes using a mixed quantum-classical framework. — •Christian Carbogno and Axel Groß — Abteilung Theoretische Chemie, Universität Ulm, Albert-Einstein-Allee 11, 89069 Ulm

Impressive improvements in treating excited states have been achieved during the last decade and now allow a numerical calculation of ab initio potential energy surfaces for many systems. Nevertheless, to perform dynamical simulations on these surfaces still represents a considerable challenge: A full quantum treatment of both electrons and nuclei is computationally not feasible at the moment for complex, realistic systems. We have used a mixed quantum-classical approach [1] in order to describe the dynamics of electronically non-adiabatic processes at surfaces [2]. The computational efficiency of this method allows a high-dimensional treatment of these processes by including many nuclear degrees of freedom and/or electronic states. We have studied the influence of several physical and numerical parameters (e.g. number of electronic states) on the non-adiabatic reaction dynamics and compared the results with the experiment and full quantum simulations, in particular for charge-transfer processes in molecule-surface scattering and for laser-induced desorption from surfaces [2].

[1] J. C. Tully, J. Chem. Phys. 93, 1061 (1990)

[2] C. Bach et al., Israel J. Chem. 45, 45 (2005)