A quantum-classical study of the OH+H2 reactive and inelastic collisions

• Published in: Chemical physics letters Vol. 674; pp. 103 - 108
• Main Authors: Martí, Carles, Pacifici, Leonardo, Laganà, Antonio, Coletti, Cecilia
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16-04-2017
• Subjects: Quantum-classical methods; Reactive probabilities; State to state non reactive probabilities; Vibrational adiabaticity; Vibrational adiabaticity; Quantum-classical methods; Reactive probabilities; State to state non reactive probabilities
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2017.02.040

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•Good agreement between QC results and both full quantum calculations and experiment.•Reactivity promoted by H2 vibrational excitation; this does not happen with OH.•Non reactive collisions are mostly elastic, however inelastic ones are also observed.•Reactivity competes with some translation-to-vibration energy exchange processes.
We carried out a study of OH+H2 scattering using a quantum-classical method, treating quantally vibrations and classically both translations and rotations. The good agreement between the state specific quantum-classical reactive probabilities and the corresponding quantum ones prompted the extension of the study to state to state probabilities for non reactive vibrational energy exchange. The study showed that H2 reactive dynamics depends on the vibrational excitation, while the non reactive one is mainly vibrationally adiabatic. On the contrary, OH reactive dynamics is not affected by its vibrational excitation, whereas the non reactive one might produce some pumping up to higher vibrational states.