Quasi-Classical Trajectory study of Si+O2-->SiO+O reaction

Dayou, Fabrice; Tchang-Brillet, Wan-Ü. Lydia; Monnerville, Maurice

Document type :

Compte-rendu et recension critique d'ouvrage

DOI :

10.1063/1.2009738

Title :

Quasi-Classical Trajectory study of Si+O2-->SiO+O reaction

Author(s) :

Dayou, Fabrice [Auteur]
Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique [LERMA]
Tchang-Brillet, Wan-Ü. Lydia [Auteur]
Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique [LERMA]
Monnerville, Maurice [Auteur]

Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]

Journal title :

The Journal of Chemical Physics

Pages :

4306

Publisher :

American Institute of Physics

Publication date :

2005

ISSN :

0021-9606

HAL domain(s) :

Physique [physics]/Astrophysique [astro-ph]

English abstract : [en]

Quasi-classical trajectory calculations for the Si(3P)+O2(X 3Sigmag-)-->SiO(X 1Sigma+)+O(1D) reaction have been carried out using the ...
Show more >Quasi-classical trajectory calculations for the Si(3P)+O2(X 3Sigmag-)-->SiO(X 1Sigma+)+O(1D) reaction have been carried out using the analytical ground 1A' potential energy surface (PES) recently reported by Dayou and Spielfiedel [J. Chem. Phys. 119, 4237 (2003)]. The reaction has been studied for a wide range of collision energies (0.005-0.6 eV) with O2 in its ground rovibrational state. The barrierless PES leads to a decrease of the total reaction cross section with increasing collision energy. It has been brought to evidence that the reaction proceeds through different reaction mechanisms whose contributions to reactivity are highly dependent on the collision energy range. At low collision energy an abstraction mechanism occurs involving the collinear SiOO potential well. The associated short-lived intermediate complex leads to an inverted vibrational distribution peaked at v'=3 and low rotational excitation of SiO(v',j') with a preferentially backward scattering. At higher energies the reaction proceeds mainly through an insertion mechanism involving the bent and linear OSiO deep potential wells and associated long-lived intermediate complexes, giving rise to nearly statistical energy disposals into the product modes and a forward-backward symmetry of the differential cross section.Show less >

Language :

Anglais

Popular science :

Non

Collections :

Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL

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