Cross sections and rate constants for the C(3P)+OH(X 2Π)→CO(X 1Σ+)+H(2S) reaction using a quasiclassical trajectory method

Zanchet, Alexandre; Halvick, Philippe; Rayez, Jean-Claude; Bussery-Honvault, Béatrice; Honvault, Pascal
May 2007
Journal of Chemical Physics;5/14/2007, Vol. 126 Issue 18, p184308
Academic Journal
First quasiclassical trajectory calculations have been carried out for the C(3P)+OH(X 2Π)→CO(X 1Σ+)+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 1.78×10-10 cm3 s-1 at 1 K down to 5.96×10-11 cm3 s-1 at 500 K with a maximum value of 3.39×10-10 cm3 s-1 obtained at 7 K. Cross sections and rate constants are found to be almost independent of the rovibrational state of OH.


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