Collisional Excitation of CF⁺ by H₂: Potential Energy Surface and Rotational Cross Sections
The CF+ molecule is considered one of the key species for the study of fluorine chemistry in the interstellar medium (ISM). Its recent detection, as well as its potential use as a tracer for atomic fluorine in the ISM, has increased the interest in the study of the physical and chemical properties of this cation. Accurate determination of the CF+ abundance in the ISM requires detailed modeling of its excitation from both radiation and collisions with the most dominant species, which are usually atomic and molecular hydrogen. Here, we report a new highly accurate potential energy surface (PES) describing the interaction between CF+ and the H2 molecule. Exact quantum time-independent calculations of the rotational excitation cross sections for collisions of CF+ with both para - and ortho -H2 are reported. Results obtained for collisions with para -H2 are compared to previous calculations performed using an approximate PES averaged over H2 rotation. Excitation data for collisions with ortho-H2 are provided for the first time.
B. Desrousseaux et al., "Collisional Excitation of CF⁺ by H₂: Potential Energy Surface and Rotational Cross Sections," Journal of Physical Chemistry A, vol. 123, no. 45, pp. 9637 - 9643, American Chemical Society (ACS), Nov 2019.
The definitive version is available at https://doi.org/10.1021/acs.jpca.9b05538
Center for High Performance Computing Research
International Standard Serial Number (ISSN)
Article - Journal
© 2019 American Chemical Society (ACS), All rights reserved.
14 Nov 2019