Nonadiabatic state-to-state reactive collisions among open shell reactants with conical intersections: the OH(2Π) + F(2P) example†

10 pags. ; 10 figs. This article is part of the A: Reinhard Schinke Festschrift special issue.Accurate wave packet calculations on the OH(2Π) + F(2P) → O(3P) + HF(1Σ+) reactive collisions are performed using a recently proposed coupled diabatic states. Adiabatic and nonadiabatic dynamics are compared in detail, analyzing the final state distribution of products. It is found that with the new surfaces a significant increase of the rate constant is obtained, with noticeable nonadiabatic effects. The inclusion of the spin−orbit splittings for the calculation of the electronic partition function produces an important increase of the reaction rate constants, yielding a rather good agreement with the experimental results. It is also concluded that spin−orbit couplings are also necessary in the entrance channel to describe this reaction.This work has been supported by Ministerio de Ciencia e Innovacin under Project Nos. CTQ2007-62898 and CTQ2007-63332. The calculations have been performed at CESGA supercomputing center.Peer reviewe