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Quantum stereodynamics of the F+OH(v, j) reactive collision on the 1(3) A'' state

AuthorsGonzález-Sánchez, Lola; Gómez Carrasco, Susana ; Aguado, Alfredo ; Paniagua, Miguel; Hernández, M. Luz; Alvariño, José M.; Roncero, Octavio
Issue DateNov-2004
PublisherTaylor & Francis
CitationMolecular Physics 102(21-22): 2381-2392 (2004)
AbstractThe reactivity dependence on the k, j vector correlation for the title reaction is studied for j=1, 2, 3 by a quantum wavepacket method in a large range of translational energy on a recently obtained 3A'' adiabatic potential energy surface. It is found that the reaction is extraordinarily enhanced when initially k and j are perpendicular, or equivalently, when the OH internuclear vector is parallel to the initial relative velocity in the rotating body-fixed plane. Such a result is interpreted in terms of the kinematic constraints imposed by the small skew angle in heavy-light + heavy reactions, being a general situation in this kind of HL + H → H + LH reactions. The total reaction cross-sections obtained are in rather good agreement with quasiclassical results, especially as j increases. Finally, the rate constants obtained are compared with available experimental data at nearly room temperature.
Description12 pages, 7 figures.
Publisher version (URL)http://dx.doi.org/10.1080/00268970412331318831
Appears in Collections:(CFMAC-IFF) Artículos
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