SO ( = 0, 1, and 2) Molecular Systems: Characterization and Atmospheric Planetary Implications.

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.

Identification of Key Intermediates during the NO and HS Crosstalk Signaling Pathways.

The stable isomers and electronic states of [S,S,N,O] species are investigated with a special focus on the most relevant isomers that could be involved in the NO/HS cross-talk pathways in biological media. This work identifies eight stable anions, among which are the already known cis-SSNO and trans-SSNO molecules and a new NO-like anionic species, NSO. Our computations show that the previously determined structure in lab experiment is trans-SSNO, which is not relevant for biological activity in vivo.