A detailed study of the dynamics of the O(1D)+HCl→OH+Cl, ClO+H reactions

A detailed and comprehensive study of the dynamics has been performed using quasiclassical trajectory calculations on a recent version of the ground 1 1A′ potential energy surface (PES) [M. T. Martı́nez et al., Phys. Chem. Chem. Phys. 2, 589 (2000)] for this system. This PES was shown to account ver...

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Veröffentlicht in:The Journal of chemical physics 2003-10, Vol.119 (15), p.7871-7886
Hauptverfasser: Martı́nez, Teresa, Hernández, Marı́a Luz, Alvariño, José Marı́a, Aoiz, F. J., Sáez Rábanos, V.
Format: Artikel
Sprache:eng
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Zusammenfassung:A detailed and comprehensive study of the dynamics has been performed using quasiclassical trajectory calculations on a recent version of the ground 1 1A′ potential energy surface (PES) [M. T. Martı́nez et al., Phys. Chem. Chem. Phys. 2, 589 (2000)] for this system. This PES was shown to account very well for the various experimental results available for the HOCl system. It has been found that this reaction occurs following different mechanisms depending on whether the HClO, HOCl, or both wells are visited in the course of the reaction. The different scalar and vector properties are strongly dependent on the type of mechanism through which a reaction takes place. Calculations have also been carried out to determine the distribution of collision times for each of the different mechanisms, and the time evolution of the differential cross section. For both reaction chemical channels the backward scattering is delayed with respect to the appearance of forward scattering. Although this reaction has been considered traditionally as an insertion reaction, it has been found that the first stages of the close interaction between the three atoms correspond to an attachment type of mechanism.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1607317