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

AuthorsZanchet, Alexandre ; González-Lezana, Tomás ; Aguado, Alfredo ; Gómez Carrasco, Susana ; Roncero, Octavio
Issue Date13-May-2010
PublisherAmerican Chemical Society
CitationJournal of physical chemistry A 114 (36): 9733-9742 (2010)
AbstractAccurate 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.
Description10 pags. ; 10 figs. This article is part of the A: Reinhard Schinke Festschrift special issue.
Publisher version (URL)http://dx.doi.org/10.1021/jp101914a
Appears in Collections:(CFMAC-IFF) Artículos
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