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  • Title: Quantum dynamics of the S+OH→SO+H reaction.
    Author: Jorfi M, Honvault P.
    Journal: J Chem Phys; 2010 Oct 14; 133(14):144315. PubMed ID: 20950008.
    Abstract:
    First accurate quantum mechanical scattering calculations have been carried out for the S((3)P)+OH(X (2)Π)→SO(X (3)Σ(-))+H((2)S) reaction using a recent ab initio potential energy surface for the ground electronic state, X (2)A("), of HSO. 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. A rate constant has been calculated by means of the J-shifting approach in the 10-400 K temperature range. Vibrational and rotational product distributions show no specific behavior and are consistent with a mixture of direct and indirect reaction mechanisms.
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