Quantum dynamics at the state-to-state level of the C + OH reaction on the first excited potential energy surface.
Total and state-to-state reaction probabilities for the C((3)P) + OH(X(2)Pi) --> CO(a(3)Pi) + H((2)S) reaction on the first excited potential energy surface of 1(2)A'' symmetry have been calculated using an accurate time-independent quantum-mechanical method at a total angular momentum J = 0. The total reaction probability presents a dense resonance structure that was not observed on the ground potential energy surface. The vibrational distributions appear flat or inverted, depending on the collision energy. The rotational distributions show no specific behavior. The rate constant calculated in the J-shifting approach is in good agreement with a previous theoretical result obtained using a quasi-classical trajectory method.
Jorfi
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Institut UTINAM UMR CNRS 6213, University of Franche-Comté, 25030 Besançon Cedex, France.
Honvault
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