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

Erik Abrahamsson ; Stefan Andersson ; Nikola Markovic (Institutionen för kemi- och bioteknik, Fysikalisk kemi) ; Gunnar Nyman
J. Phys. Chem. A (1089-5639). Vol. 113 (2009), 52, p. 14824-14830.
[Artikel, refereegranskad vetenskaplig]

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.



Denna post skapades 2009-12-29. Senast ändrad 2010-01-26.
CPL Pubid: 105060

 

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Institutioner (Chalmers)

Institutionen för kemi (2001-2011)
Institutionen för kemi- och bioteknik, Fysikalisk kemi (2005-2014)

Ämnesområden

Fysikalisk kemi

Chalmers infrastruktur