  We present a model for Desorption Induce by (Multiple) Electronic Transitions
(DIET/DIMET) based on potential energy surfaces calculated with the Delta
Self-Consistent Field extension of Density Functional Theory. We calculate
potential energy surfaces of CO and NO molecules adsorbed on various transition
metal surfaces, and show that classical nuclear dynamics does not suffice for
propagation in the excited state. We present a simple Hamiltonian describing
the system, with parameters obtained from the excited state potential energy
surface, and show that this model can describe desorption dynamics in both the
DIET and DIMET regime, and reproduce the power law behavior observed
experimentally. We observe that the internal stretch degree of freedom in the
molecules is crucial for the energy transfer between the hot electrons and the
molecule when the coupling to the surface is strong.
