Rotational and diffractive inelastic scattering of a diatom on a corrugated surface: A multiconfiguration time-dependent Hartree study on N2/LiF(001)

Abstract

The molecule-surface scattering was investigated using the multiconfiguration time-dependent Hartree method. Using correction scheme of the energy distribution of the initial wave packet, it was possible to start simulation close to surface, in a region where the interaction potential was not negligible. To extract partially summed transition probabilities and average energy transfer to selected internal modes, analysis of the propagated wave packet was performed using a combined flux operator/complex absorbing potential approach.