Reaction rate constant for radiative association of CF

Reaction rate constants and cross sections are computed for the radiative association of carbon cations (C+) and fluorine atoms (F) in their ground states. We consider reactions through the electronic transition 11Π → X 1Σ+ and rovibrational transitions on the X 1Σ+ and a 3Π potentials. Semiclassica...

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Veröffentlicht in:The Journal of chemical physics 2016-01, Vol.144 (4), p.044302-044302
Hauptverfasser: Öström, Jonatan, Bezrukov, Dmitry S., Nyman, Gunnar, Gustafsson, Magnus
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Sprache:eng
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Zusammenfassung:Reaction rate constants and cross sections are computed for the radiative association of carbon cations (C+) and fluorine atoms (F) in their ground states. We consider reactions through the electronic transition 11Π → X 1Σ+ and rovibrational transitions on the X 1Σ+ and a 3Π potentials. Semiclassical and classical methods are used for the direct contribution and Breit–Wigner theory for the resonance contribution. Quantum mechanical perturbation theory is used for comparison. A modified formulation of the classical method applicable to permanent dipoles of unequally charged reactants is implemented. The total rate constant is fitted to the Arrhenius–Kooij formula in five temperature intervals with a relative difference of
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/1.4940216