Time-dependent wavepacket calculations for the system on a LEPS surface: inelastic and reactive probabilities

A time-dependent wavepacket program has been used to determine rotationally and vibrationally inelastic and reactive probabilities for collisions between a N atom and a N2 molecule in their ground electronic states (4S and respectively). The calculation is performed on a single LEPS surface and therefore any spin effects (expected to be negligibly small) are neglected. Complete rovibrational product state resolution is achieved. The collision is found to be to a large extent vibrationally adiabatic, while there is significant mixing of rotational states. An interesting interference effect is observed.