Nonadiabatic state-to-state reactive collisions among open shell reactants with conical intersections

• Verfasst von: Zanchet, Alexandre [VerfasserIn]
• Verfasst von: González-Lezana, Tomás [VerfasserIn]
• Verfasst von: Aguado, Alfredo [VerfasserIn]
• Verfasst von: Gómez-Carrasco, Susana [VerfasserIn]
• Verfasst von: Roncero, Octavio [VerfasserIn]
• Titel: Nonadiabatic state-to-state reactive collisions among open shell reactants with conical intersections
• Titelzusatz: the OH(2Π) + F(2P) example
• Verf.angabe: Alexandre Zanchet, Tomás González-Lezana, Alfredo Aguado, Susana Gómez-Carrasco, and Octavio Roncero
• Jahr: 2010
• Umfang: 10 S.
• Illustrationen: Diagramme
• Fussnoten: Published online13 May 2010 ; Die 2 im Titelzusatz ist hochgestellt ; Gesehen am 08.05.2024
• Titel Quelle: Enthalten in: The journal of physical chemistry. A, Molecules, clusters, and aerosols
• Ort Quelle: Washington, DC : American Chemical Society, 1997
• Jahr Quelle: 2010
• Band/Heft Quelle: 114(2010), 36, Seite 9733-9742
• ISSN Quelle: 1520-5215
• DOI: doi:10.1021/jp101914a
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1888105623

Abstract

Accurate wave packet calculations on the OH(2Π) + F(2P) → O(3P) + HF(1Σ+) reactive collisions are performed using a recently proposed coupled diabatic states. Adiabatic and nonadiabatic dynamics are compared in detail, analyzing the final state distribution of products. It is found that with the new surfaces a significant increase of the rate constant is obtained, with noticeable nonadiabatic effects. The inclusion of the spin−orbit splittings for the calculation of the electronic partition function produces an important increase of the reaction rate constants, yielding a rather good agreement with the experimental results. It is also concluded that spin−orbit couplings are also necessary in the entrance channel to describe this reaction.