Fully quantum calculations of O2-N2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line
Résumé
A proper description of the collisional perturbation of the shapes of molecular resonances is important for remote spectroscopic studies of the terrestrial atmosphere. Of particular relevance are the collisions between the O2 and N2 molecules—the two most abundant atmospheric species. In this work, we report a new highly accurate potential energy surface and use it for performing the first quantum scattering calculations addressing line shapes for this system. We use it to model the shape of the 118 GHz fine structure line in O2 perturbed by collisions with N2 molecules, a benchmark system for testing our methodology in the case of an active molecule in a spin triplet state. The calculated collisional broadening of the line agrees well with the available experimental data over a wide temperature range relevant for the terrestrial atmosphere. This work constitutes a step toward populating the spectroscopic databases with ab initio line shape parameters for atmospherically relevant systems. © 2021 Author(s).
Mots clés
Potential-energy surfaces
Molecular resonances
Highly accurate
Fine structures
Energy use
Collisional
Atmospheric species
Surface scattering
Spectroscopic analysis
Quantum chemistry
Potential energy surfaces
Potential energy
Calculations
Oxygen
Quantum calculation
Quantum scattering
Spectroscopic studies
Molecules
Molecular physics
Quantum dynamics
Atomic and molecular collisions
Domaines
Physique [physics]
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gancewski et al -2021 - Fully quantum calculations of O2–N2 scattering.pdf (1.4 Mo)
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Gancewski_Supplementary.zip (860.25 Ko)
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