Simulation of laser-induced desorption of NO from NiO(100)

Bach, Christian; Klüner, Thorsten; Gross, Axel

doi:10.1016/S0009-2614(03)01023-6

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Simulation of laser-induced desorption of NO from NiO(100)

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Klüner, Thorsten
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Bach, C., Klüner, T., & Gross, A. (2003). Simulation of laser-induced desorption of NO from NiO(100). Chemical Physics Letters, 376(3-4), 424-431. doi:10.1016/S0009-2614(03)01023-6.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0011-0F8A-C

Abstract

We have implemented a mixed quantum-classical scheme for the simulation of the laser-induced desorption from surfaces. This method allows a multidimensional simulation of the desorption process on realistic time scales. Using ab initio derived potential energy surfaces, we compare the mixed quantum-classical scheme to jumping wave-packet calculations for the laser-induced desorption of NO from NiO(1 0 0). Our results demonstrate the significant role of the multidimensionality in the desorption process, in particular the importance of surface recoil processes.