J Phys Chem A 2021 Mar 26;125(9):1958-1971. Epub 2021 Feb 26.
Université Gustave Eiffel, COSYS/LISIS, 5 Bd Descartes 77454, Champs sur Marne, France.
We use accurate methodologies at the coupled cluster level ((R)CCSD(T)) and its explicitly correlated version ((R)CCSD(T)-F12) to investigate the electronic structure, relative stability, and spectroscopy of the stable isomers of the [SO] system and of some of its cations and dications, with a special focus on the most relevant isomers that could be involved in terrestrial and planetary atmospheres. This work identifies several stable isomers (10 neutral, 8 cationic, and 5 dicationic), including -OSSO, -OSSO, and -OSSO. For all these isomers, we calculated geometric parameters, fragmentation energies, and simple and double ionization energies of the neutral species. Read More