The rotational excitation of CF+ by H Maarten Konings 1 , B. Desrousseaux 2 , F. Lique 2 , J. Loreau 1 1 KU Leuven, Division of Quantum Chemistry and Physical Chemistry, Belgium, 2 Université de Rennes 1, CNRS France
The fluoromethylidynium molecular cation, CF + , has been observed in various astronomical environments [1-4]. The most important route for its formation is through the reaction between HF (which is the primary fluorine reservoir in the interstellar medium (ISM)) and C + , Reaction (1) has been studied theoretically based on accurate full-dimensional potential energy surfaces (PESs) with different approaches [5-6] in order to obtain state-resolved scattering cross sections and rate coefficients. In addition, the rotational excitation of CF + by H 2 has been studied and used in non-LTE (local thermodynamic equilibrium) models to infer the abundance of CF + [7]. However, this molecular ion is often observed in warm regions, and an important collider there are hydrogen atoms. As there are currently no data on the (rotationally) inelastic collisions between CF + and H, the impact of this process should be assessed. As part of this study, a new 2-dimensional adiabatic PES for process (2) has been developed at the MRCI+Q/aug-cc-pVQZ level of theory (fig. 1). Time-independent quantum scattering calculations are currently in progress to obtain rate coefficients for process (2).
Figure 1:Contour plot of the 2D adiabatic PES for the CF + + H system in Jacobi coordinates (R andθ)for a fixed CF+ internuclear distance. The energy scale is in eV. References 1. Neufeld D. A., Wolfire M. G., Schilke P., 2005, ApJ, 628, 260; Neufeld D. A. et al., 2006, A&;A, 454, L37. 2. Guzmán V., Pety J., Gratier P., Goicoechea J. R., Gerin M., Roueff E., Teyssier D., 2012, A&;A, 543, L1. 3. Liszt H. S., Pety J., Gerin M., Lucas R., 2014, A&;A, 564, A64; Liszt H. S., Guzmán V., Pety J., Gerin M., Neufeld D. A., Gratier P., 2015, A&;A, 579, A12. 4. Muller S., Kawaguchi K., Black J. H., Amano T., 2016, A&;A, 589, L5. 5. Paul J. Dagdigian et al., 2019ApJ872203. 6. Denis-Alpizar O., Guzmán V., Inostroza N. ,MNRAS 479, 753–757 (2018). 7. Desrousseaux B., Quintas-Sań chez E., Dawes R., Lique F., J. Phys. Chem. A 2019, 123, 9637−9643.
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