Dynamics of the O plus CN Reaction and N plus CO Scattering on Two Coupled Surfaces

Spin-orbit coupling between the two collinear (2)Pi and (4)Sigma(-) potential energy surfaces for the NCO system are calculated using the RASSI method with CASSCF wave functions as basis set. The GDVR method has been used to interpolate a spin-orbit Coupling surface. Wave packet and quasi-classical trajectory surface hopping calculations have been performed and compared for both the O(P-3) + CN(X-2 Sigma(+)) -> N(S-4) + CO(X-1 Sigma(+)) reaction and for electronically inelastic scattering in the N + CO channels. The O + CN nonadiabatic reaction probabilities are small. The wavepacket study gives a resonance structure. Also for the N + CO electronically inelastic scattering the wave packet calculations give a distinct resonance structure with peak transition probabilities up to around 10%, which is somewhat lower than the trajectory surface hopping results.