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The Intricate Dynamics of the Si(3P) + OH(X2Π) Reaction.
J Phys Chem A 2019; 123(36):7683-7692JP

Abstract

The dynamics of the Si(3P) + OH(X2Π) → SiO(X1Σ+,v',j') + H(2S) reaction is investigated by means of the quasi-classical trajectory method on the electronic ground state X2A' potential energy surface in the 10-2-1 eV collision energy range. Although the reaction involves the formation of a long-lived intermediate complex, a high probability for back-dissociation to the reactants is found because of inefficient intravibrational redistribution of energy among the complex modes. At low collision energies, the reactive events are governed by a dynamics with mixed direct/indirect features. As the collision energy increases, the intermediate complex lifetime increases and final state distributions are found to be in reasonable agreement with statistical predictions obtained using the mean potential phase space theory, thus highlighting the indirect character of the process. These rich and puzzling dynamical features are in line with what has been previously observed for the S(3P) + OH(X2Π) reaction.

Authors+Show Affiliations

Laboratoire de Physique des Lasers, Atomes et Molécules, UMR 8523 du CNRS, Centre d'Études et de Recherches Lasers et Applications , Université Lille I , Bât. P5 , 59655 Villeneuve d'Ascq Cedex , France.Groupe THEO, ISM UMR5255 , CNRS/Université Bordeaux , Bat A12 351 cours de la libération , 33405 Talence cedex , France.Groupe THEO, ISM UMR5255 , CNRS/Université Bordeaux , Bat A12 351 cours de la libération , 33405 Talence cedex , France.Sorbonne Université, Observatoire de Paris, Université PSL, CNRS, LERMA , F-92195 Meudon , France.Laboratoire de Physique des Lasers, Atomes et Molécules, UMR 8523 du CNRS, Centre d'Études et de Recherches Lasers et Applications , Université Lille I , Bât. P5 , 59655 Villeneuve d'Ascq Cedex , France.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

31418560

Citation

Rivero Santamaría, Alejandro, et al. "The Intricate Dynamics of the Si(3P) + OH(X2Π) Reaction." The Journal of Physical Chemistry. A, vol. 123, no. 36, 2019, pp. 7683-7692.
Rivero Santamaría A, Larregaray P, Bonnet L, et al. The Intricate Dynamics of the Si(3P) + OH(X2Π) Reaction. J Phys Chem A. 2019;123(36):7683-7692.
Rivero Santamaría, A., Larregaray, P., Bonnet, L., Dayou, F., & Monnerville, M. (2019). The Intricate Dynamics of the Si(3P) + OH(X2Π) Reaction. The Journal of Physical Chemistry. A, 123(36), pp. 7683-7692. doi:10.1021/acs.jpca.9b04699.
Rivero Santamaría A, et al. The Intricate Dynamics of the Si(3P) + OH(X2Π) Reaction. J Phys Chem A. 2019 Sep 12;123(36):7683-7692. PubMed PMID: 31418560.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - The Intricate Dynamics of the Si(3P) + OH(X2Π) Reaction. AU - Rivero Santamaría,Alejandro, AU - Larregaray,Pascal, AU - Bonnet,Laurent, AU - Dayou,Fabrice, AU - Monnerville,Maurice, Y1 - 2019/08/28/ PY - 2019/8/17/pubmed PY - 2019/8/17/medline PY - 2019/8/17/entrez SP - 7683 EP - 7692 JF - The journal of physical chemistry. A JO - J Phys Chem A VL - 123 IS - 36 N2 - The dynamics of the Si(3P) + OH(X2Π) → SiO(X1Σ+,v',j') + H(2S) reaction is investigated by means of the quasi-classical trajectory method on the electronic ground state X2A' potential energy surface in the 10-2-1 eV collision energy range. Although the reaction involves the formation of a long-lived intermediate complex, a high probability for back-dissociation to the reactants is found because of inefficient intravibrational redistribution of energy among the complex modes. At low collision energies, the reactive events are governed by a dynamics with mixed direct/indirect features. As the collision energy increases, the intermediate complex lifetime increases and final state distributions are found to be in reasonable agreement with statistical predictions obtained using the mean potential phase space theory, thus highlighting the indirect character of the process. These rich and puzzling dynamical features are in line with what has been previously observed for the S(3P) + OH(X2Π) reaction. SN - 1520-5215 UR - https://www.unboundmedicine.com/medline/citation/31418560/The_Intricate_Dynamics_of_the_Si(3P)+OH(X2Π)_Reaction L2 - https://dx.doi.org/10.1021/acs.jpca.9b04699 DB - PRIME DP - Unbound Medicine ER -