Dynamics of the O + CN Reaction and N + CO Scattering on Two Coupled Surfaces
Artikel i vetenskaplig tidskrift, 2009

Spin−orbit coupling between the two collinear 2Π and 4Σ− 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(3P) + CN(X2Σ+) → N(4S) + CO(X1Σ+) 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.


Erik Abrahamsson

Göteborgs universitet

Stefan Andersson

Göteborgs universitet

Nikola Markovic

Chalmers, Kemi- och bioteknik, Fysikalisk kemi

Gunnar Nyman

Göteborgs universitet

Journal of Physical Chemistry A

1089-5639 (ISSN) 1520-5215 (eISSN)

Vol. 113 14824-14830


Fysikalisk kemi