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Article Dans Une Revue Journal of Chemical Physics Année : 2014

Quantum dynamical study of the O(1 D ) + CH4 → CH3 + OH atmospheric reaction

R. Ben Bouchrit
  • Fonction : Auteur
M. Jorfi
  • Fonction : Auteur
D. Ben Abdallah
  • Fonction : Auteur
N. Jaidane
  • Fonction : Auteur
M. González
  • Fonction : Auteur
B. Bussery-Honvault
  • Fonction : Auteur

Résumé

Time independent quantum mechanical (TIQM) scattering calculations have been carried out for the O(1D) + CH4(X1A1) → CH3(X2A2″) + OH(X2Π) atmospheric reaction, using an ab initio ground potential energy surface where the CH3 group is described as a pseudo-atom. Total and state-to-state reaction probabilities for a total angular momentum J = 0 have been determined for collision energies up to 0.5 eV. The vibrational and rotational state OH product distributions show no specific behavior. The rate coefficient has been calculated by means of the J-shifting approach in the 10–500 K temperature range and slightly depends on T at ordinary temperatures (as expected for a barrierless reaction). Quantum effects do not influence the vibrational populations and rate coefficient in an important way, and a rather good agreement has been found between the TIQM results and the quasiclassical trajectory and experimental ones. This reinforces somewhat the reliability of the pseudo-triatomic approach under the reaction conditions explored.
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Dates et versions

hal-04159229 , version 1 (11-07-2023)

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Citer

R. Ben Bouchrit, M. Jorfi, D. Ben Abdallah, N. Jaidane, M. González, et al.. Quantum dynamical study of the O(1 D ) + CH4 → CH3 + OH atmospheric reaction. Journal of Chemical Physics, 2014, 140 (24), ⟨10.1063/1.4885276⟩. ⟨hal-04159229⟩
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