Dynamics of the O + CN Reaction and N + CO Scattering on Two Coupled Surfaces
Journal article, 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

University of Gothenburg

Stefan Andersson

University of Gothenburg

Nikola Markovic

Chalmers, Chemical and Biological Engineering, Physical Chemistry

Gunnar Nyman

University of Gothenburg

Journal of Physical Chemistry A

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

Vol. 113 52 14824-14830

Subject Categories

Physical Chemistry



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