Ab initio investigation of the CO–N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

We report fully quantum calculations of the collisional perturbation of a molecular line for a system that is relevant for Earth’s atmosphere. We consider the N2-perturbed pure rotational R(0) line in CO. The results agree well with the available experimental data. This work constitutes a significan...

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Bibliographic Details
Published in:The Journal of chemical physics 2021-02, Vol.154 (5), p.054314-054314
Main Authors: Jóźwiak, Hubert, Thibault, Franck, Cybulski, Hubert, Wcisło, Piotr
Format: Article
Language:English
Subjects:
Carbon monoxide
Earth rotation
Mathematical analysis
Perturbation
Physics
Potential energy
Pressure broadening
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Summary:We report fully quantum calculations of the collisional perturbation of a molecular line for a system that is relevant for Earth’s atmosphere. We consider the N2-perturbed pure rotational R(0) line in CO. The results agree well with the available experimental data. This work constitutes a significant step toward populating the spectroscopic databases with ab initio collisional line-shape parameters for atmosphere-relevant systems. The calculations were performed using three different recently reported potential energy surfaces (PESs). We conclude that all three PESs lead to practically the same values of the pressure broadening coefficients.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0040438