Cross sections and rate constants for the C(3P)+OH(X 2Pi)-->CO(X 1Sigma+)+H(2S) reaction using a quasiclassical trajectory method. - Université de Rennes Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2007

Cross sections and rate constants for the C(3P)+OH(X 2Pi)-->CO(X 1Sigma+)+H(2S) reaction using a quasiclassical trajectory method.

Résumé

First quasiclassical trajectory calculations have been carried out for the C(3P)+OH(X 2Pi)-->CO(X 1Sigma+)+H(2S) reaction using a recent ab initio potential energy surface for the ground electronic state, X 2A', of HCO/COH. Total and state-specific integral cross sections have been determined for a wide range of collision energies (0.001-1 eV). Then, thermal and state-specific rate constants have been calculated in the 1-500 K temperature range. The thermal rate constant varies from 1.78x10(-10) cm3 s-1 at 1 K down to 5.96x10(-11) cm3 s-1 at 500 K with a maximum value of 3.39x10(-10) cm3 s-1 obtained at 7 K. Cross sections and rate constants are found to be almost independent of the rovibrational state of OH.

Domaines

Biophysique
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Dates et versions

hal-00908268 , version 1 (22-11-2013)

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Alexandre Zanchet, Philippe Halvick, Jean-Claude Rayez, Béatrice Bussery-Honvault, Pascal Honvault. Cross sections and rate constants for the C(3P)+OH(X 2Pi)-->CO(X 1Sigma+)+H(2S) reaction using a quasiclassical trajectory method.. Journal of Chemical Physics, 2007, 126 (18), pp.184308. ⟨10.1063/1.2731788⟩. ⟨hal-00908268⟩
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