Dissociative chemisorption of N₂ on Rhenium: Dynamics at low impact energies

The dissociative chemisorption of nitrogen on the (0001) rhenium surface is studied at low impact energies, where tunnelling processes are important. A quantum-classical model is used in which two coordinates, the distance from the surface and the vibrational coordinate, are treated quantum mechanically using the FFT (fast Fourier transform) technique.

Also normal modes of the solid are quantized using a quantum boson approach and the remaining degrees of freedom are treated classically. Full corrugation of the surface and phonon coupling to infinite order as well as rotational motion of the diatom are included in the model.