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A comparative study of the Si+O2→SiO+O reaction dynamics from quasiclassical trajectory and statistical based methods

AuthorsDayou, F.; Larregaray, Pascal; Bonnet, L.; Rayez, J.C.; Arenas, P.N.; González-Lezana, Tomás
Keywords[PACS] Collision theories; trajectory models
[PACS] Product distribution
[PACS] Potential energy surfaces for chemical reactions
[PACS] Association, addition, insertion, cluster formation
[PACS] Transition state theory and statistical theories of rate constants
Issue Date7-May-2008
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics,128, 174307 (2008)
AbstractThe dynamics of the singlet channel of the Si+O2→SiO+O reaction is investigated by means of quasiclassical trajectory (QCT) calculations and two statistical based methods, the statistical quantum method (SQM) and a semiclassical version of phase space theory (PST). The dynamics calculations have been performed on the ground 1A′ potential energy surface of Dayou and Spielfiedel [J. Chem. Phys. 119, 4237 (2003)] for a wide range of collision energies (Ec = 5–400 meV) and initial O2 rotational states (j = 1–13). The overall dynamics is found to be highly sensitive to the selected initial conditions of the reaction, the increase in either the collisional energy or the O2 rotational excitation giving rise to a continuous transition from a direct abstraction mechanism to an indirect insertion mechanism. The product state properties associated with a given collision energy of 135 meV and low rotational excitation of O2 are found to be consistent with the inverted SiO vibrational state distribution observed in a recent experiment. The SQM and PST statistical approaches, especially designed to deal with complex-forming reactions, provide an accurate description of the QCT total integral cross sections and opacity functions for all cases studied. The ability of such statistical treatments in providing reliable product state properties for a reaction dominated by a competition between abstraction and insertion pathways is carefully examined, and it is shown that a valuable information can be extracted over a wide range of selected initial conditions. © 2008 American Institute of Physics
Description17 pags. ; 11 figs. Erratum: “A comparative study of the Si+O2SiO+O reaction dynamics from quasiclassical trajectory and statistical based methods” [J. Chem. Phys. 128, 174307 (2008)] Fabrice Dayou et al. J. Chem. Phys. 130, 049901 (2009)
Publisher version (URL)http://dx.doi.org/ 10.1063/1.2913156
Appears in Collections:(CFMAC-IFF) Artículos
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