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