Three-dimensional ab initio simulation of laser-induced desorption of NO from 
NiO(100)

Kröner, Dominik; Mehdaoui, Imed; Freund, Hans-Joachim; Klüner, Thorsten

doi:10.1016/j.cplett.2005.08.124

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Three-dimensional ab initio simulation of laser-induced desorption of NO from NiO(100)

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Kröner, Dominik
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Freund, Hans-Joachim
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Citation

Kröner, D., Mehdaoui, I., Freund, H.-J., & Klüner, T. (2005). Three-dimensional ab initio simulation of laser-induced desorption of NO from NiO(100). Chemical Physics Letters, 415(1-3), 150-154. doi:10.1016/j.cplett.2005.08.124.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0011-073A-9

Abstract

Laser-induced desorption of NO molecules from a NiO(1 0 0) surface is studied on an ab initio level. Based on ab initio NiO-cluster calculations a three-dimensional potential energy surface was constructed for the electronic ground and a representative excited state. Quantum wave packet calculations on these surfaces allow the simulation of experimental velocity distributions of the desorbed NO molecules. Analysis of the wave packet dynamics demonstrates that the experimentally observed bimodality of the velocity distributions is caused by a bifurcation of the wave packet on the excited state potential, where the molecular motion parallel to the surface plays a decisive role.