Theoretical determination of cross sections and rate constants for the O + OH -> H + O2 and C + OH -> CO + H reactions - Université de Rennes Accéder directement au contenu
Communication Dans Un Congrès Année : 2007

Theoretical determination of cross sections and rate constants for the O + OH -> H + O2 and C + OH -> CO + H reactions

Alexandre Zanchet
  • Fonction : Auteur
  • PersonId : 854005
P. Honvault
B. Bussery-Honvault
  • Fonction : Auteur
P. Halvick
J.C. Rayez
  • Fonction : Auteur
S. Lin
  • Fonction : Auteur
H. Guo

Résumé

Quasi-classical trajectory (QCT) calculations have been carried out for the C + OH -> CO + H reaction using a recent ab initio potential energy surface (PES). Integral cross sections and rate constants have been determined for a wide range of collision energies and temperatures. For the O + OH -> O2 + H reaction, the J=0 reaction probabilities have been determined accurately using a quantum method on a new PES. The rate constant obtained using a J-shifting method is consistent with the experimental one and is significantly lower at temperature range below 30 K.

Mots clés

Fichier non déposé

Dates et versions

hal-00908576 , version 1 (25-11-2013)

Identifiants

  • HAL Id : hal-00908576 , version 1

Citer

Alexandre Zanchet, P. Honvault, B. Bussery-Honvault, P. Halvick, J.C. Rayez, et al.. Theoretical determination of cross sections and rate constants for the O + OH -> H + O2 and C + OH -> CO + H reactions. Molecules in Space and Laboratory, May 2007, Paris, France. pp.118. ⟨hal-00908576⟩
56 Consultations
0 Téléchargements

Partager

Gmail Facebook X LinkedIn More