A quantum-classical study of the OH + H 2 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 01-04-2017
• Subjects: Chemical Sciences; or physical chemistry; Theoretical and; adiabaticity; vibrational; state to state non reactive probabilities; reactive probabilities; Quantum-Classical methods
• ISSN: 0009-2614
• DOI: 10.1016/j.cplett.2017.02.040

We carried out a study of OH + H 2 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 H 2 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 vibra-tional excitation, whereas the non reactive one might produce some pumping up to higher vibrational states.