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

A proper description of the collisional perturbation shapes molecular resonances is important for remote spectroscopic studies terrestrial atmosphere. Of particular relevance are collisions between O2 and N2 molecules—the two most abundant atmospheric species. In this work, we report a new highly accurate O2(X3?g?)–N2(X1?g+) potential energy surface use it performing first quantum scattering calculations addressing line system. We to model shape 118 GHz fine structure in perturbed by with molecules, benchmark system testing our methodology case an active molecule spin triplet state. The calculated broadening agrees well available experimental data over wide temperature range relevant This work constitutes step toward populating databases ab initio parameters atmospherically systems.