Ab initio investigation of the CO-N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO
Résumé
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. © 2021 Author(s).
Mots clés
Pressure-broadening coefficients
Molecular lines
Line shape parameters
Collisional
Ab initio investigation
Ab initio
Quantum chemistry
Potential energy
Earth atmosphere
Quantum calculation
Spectroscopic database
Calculations
Molecular physics
Quantum dynamics
Atomic and molecular collisions
Line profiles
Domaines
Physique [physics]
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Józwiak-2021-Ab initio investigation of the CO-N2 quantum scattering the collisional perturbation of the pure rotational R(0) line in CO.pdf (909.88 Ko)
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