Fully quantum calculations of O2-N2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line

M. Gancewski (1) , H. Jóźwiak (1) , E. Quintas-Sánchez (2) , R. Dawes (2) , Franck Thibault (3) , P. Wcisło (1)

1 Nicolaus Copernicus University [Toruń]
2 Missouri S&T - Missouri University of Science and Technology
3 IPR - Institut de Physique de Rennes

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]

M. Gancewski, H. Jóźwiak, E. Quintas-Sánchez, R. Dawes, Franck Thibault, et al.. Fully quantum calculations of O2-N2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line. Journal of Chemical Physics, 2021, 155 (12), pp.124307. ⟨10.1063/5.0063006⟩. ⟨hal-03420476⟩