Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P).

Lenzen T, Manthe U (2019)
The Journal of chemical physics 150(6): 064102.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
An approach to systematically construct vibronically and spin-orbit coupled diabatic potential energy surfaces (PESs) for X(P) + CH4 → HX + CH3 reactions is proposed. Permutational symmetry and permutational invariants of the S4 group and its S3 and S2 × S2 subgroups are used to construct a diabatic model which properly describes the reaction starting from reactants to products. As a first example, the approach is applied to the construction of diabatic potentials for the F(2P) + CH4 → HF + CH3 reaction. The description of the entrance channel relies on a set of vibronically and spin-orbit coupled diabatic PESs previously developed by Westermann et al. [Angew. Chem., Int. Ed. 53, 1122 (2014)]. The same set of diabatic electronic states is also used in the transition state region and all four exit channels. There the lowest adiabatic PES derived from the diabatic model reproduces the CSBB-PES of Czakó et al. [J. Chem. Phys. 130, 084301 (2009)]. Interesting aspects of the newly developed diabatic potential matrix and the corresponding adiabatic PESs are discussed.
Erscheinungsjahr
2019
Zeitschriftentitel
The Journal of chemical physics
Band
150
Ausgabe
6
Art.-Nr.
064102
ISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2934058

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Lenzen T, Manthe U. Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P). The Journal of chemical physics. 2019;150(6): 064102.
Lenzen, T., & Manthe, U. (2019). Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P). The Journal of chemical physics, 150(6), 064102. doi:10.1063/1.5063907
Lenzen, T., and Manthe, U. (2019). Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P). The Journal of chemical physics 150:064102.
Lenzen, T., & Manthe, U., 2019. Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P). The Journal of chemical physics, 150(6): 064102.
T. Lenzen and U. Manthe, “Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P).”, The Journal of chemical physics, vol. 150, 2019, : 064102.
Lenzen, T., Manthe, U.: Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P). The Journal of chemical physics. 150, : 064102 (2019).
Lenzen, Tim, and Manthe, Uwe. “Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P).”. The Journal of chemical physics 150.6 (2019): 064102.
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