Simulation of laser-induced desorption of NO from NiO(1 0 0)

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.