Collisional Excitation of CF⁺ by H₂: Potential Energy Surface and Rotational Cross Sections

Abstract

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.

Department(s)

Chemistry

Research Center/Lab(s)

Center for High Performance Computing Research

International Standard Serial Number (ISSN)

1089-5639; 1520-5215

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2019 American Chemical Society (ACS), All rights reserved.

Publication Date

14 Nov 2019

Link to Full Text

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