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Título : Quantum stereodynamics of the F+OH(v, j) reactive collision on the 1(3) A'' state
Autor : González-Sánchez, Lola, Gómez Carrasco, Susana, Aguado, Alfredo, Paniagua, Miguel, Hernández, M. Luz, Alvariño, José M., Roncero, Octavio
Fecha de publicación : Nov-2004
Editor: Taylor & Francis
Citación : Molecular Physics 102(21-22): 2381-2392 (2004)
Resumen: The 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.
Descripción : 12 pages, 7 figures.
Versión del editor:
ISSN: 0026-8976 (Print)
1362–3028 (Online)
DOI: 10.1080/00268970412331318831
Citación : Molecular Physics 102(21-22): 2381-2392 (2004)
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