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

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

Type de document :

Compte-rendu et recension critique d'ouvrage

DOI :

10.1063/1.2009738

Titre :

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

Auteur(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]

Titre de la revue :

The Journal of Chemical Physics

Pagination :

4306

Éditeur :

American Institute of Physics

Date de publication :

2005

ISSN :

0021-9606

Discipline(s) HAL :

Physique [physics]/Astrophysique [astro-ph]

Résumé en anglais : [en]

Quasi-classical trajectory calculations for the Si(3P)+O2(X 3Sigmag-)-->SiO(X 1Sigma+)+O(1D) reaction have been carried out using the ...
Lire la suite >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.Lire moins >

Langue :

Anglais

Vulgarisation :

Non

Collections :

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

Source :

Harvested from HAL

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