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Reaction Rate Constant for Radiative Association of CF$^+$

Published 30 Sep 2015 in physics.chem-ph | (1509.09309v1)

Abstract: Reaction rate constants and cross sections are computed for the radiative association of carbon cations ($\text{C}+$) and fluorine atoms ($\text{F}$) in their ground states. We consider reactions through the electronic transition $11\Pi \rightarrow X1\Sigma+$ and rovibrational transitions on the $X1\Sigma+$ and $a3\Pi$ 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 $<3:\%$. The fit parameters will be added to the online database KIDA. For a temperature of $10$ to $250:\text{K}$, the rate constant is about $10{-21}:\text{cm}3\text{s}{-1}$, rising toward $10{-16}:\text{cm}3\text{s}{-1}$ for a temperature of $30{,}000:\text{K}$.

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