Quantum dynamics of the S+OH→SO+H reaction.
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.
Institut UTINAM, UMR CNRS 6213, University of Franche-Comté, 25030 Besançon cedex, France.
Mohamed
M
Jorfi
Pascal
P
Honvault