English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

17 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)]\udFabrice Dayou et al.\udJ. Chem. Phys. 130, 049901 (2009)The 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.\ud© 2008 American Institute of PhysicsThis work has been funded by the MEC  Spain  under Grant No. FIS2007-62006 and under the MEC-CSIC Project Ref. No. 200650I134.Peer reviewe

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