Non-adiabatic transitions in the reaction of fluorine with methane.

Zhao B, Manthe U (2020)
The Journal of chemical physics 152(23).

Zeitschriftenaufsatz | E-Veröff. vor dem Druck | Englisch
 
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Autor*in
Zhao, Bin; Manthe, UweUniBi
Abstract / Bemerkung
Reactions of methane with different atoms are benchmark examples of elementary reaction processes intensively studied by theory and experiment. Due to the presence of conical intersections and spin-orbit coupling, non-adiabatic transitions can occur in reactions with F, Cl, or O atoms. Extending detailed quantum theory beyond the Born-Oppenheimer approximation for polyatomic reaction processes, non-adiabatic wave packet dynamics calculations studying the F(2P3/2)/F*(2P1/2) + CHD3 HF + CD3 reaction on accurate vibronically and spin-orbit coupled diabatic potential energy surfaces are presented. Non-adiabatic transitions are found to increase the reactivity compared to Born-Oppenheimer theory and are more prominent than in triatomic reactions previously studied. Furthermore, the lifetimes of reactive resonances are reduced. The reactivity of F(2P3/2) is found to exceed the one of F*(2P1/2) even at low collision energies.
Erscheinungsjahr
2020
Zeitschriftentitel
The Journal of chemical physics
Band
152
Ausgabe
23
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2944315

Zitieren

Zhao B, Manthe U. Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of chemical physics. 2020;152(23).
Zhao, B., & Manthe, U. (2020). Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of chemical physics, 152(23). doi:10.1063/5.0013852
Zhao, B., and Manthe, U. (2020). Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of chemical physics 152.
Zhao, B., & Manthe, U., 2020. Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of chemical physics, 152(23).
B. Zhao and U. Manthe, “Non-adiabatic transitions in the reaction of fluorine with methane.”, The Journal of chemical physics, vol. 152, 2020.
Zhao, B., Manthe, U.: Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of chemical physics. 152, (2020).
Zhao, Bin, and Manthe, Uwe. “Non-adiabatic transitions in the reaction of fluorine with methane.”. The Journal of chemical physics 152.23 (2020).

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