A detailed hydrogen bonding analysis on the compositions of HSO/HNO/HO ternary systems: A computational study.

Hydrogen bonding properties of HSO/HNO/HO ternary molecular clusters have been studied by means of structural, energetic, topological, and spectroscopic perspectives. The roles of the hydrogen bonds in the formation of these clusters are considered according to the molecule positions (proton donor or proton acceptor) in the clusters. 33 stable conformers were identified on the potential energy surface. The global minimum one was obtained when HNO donates a proton to HSO, however, the cooperativity effect contribution was found to be significant for the cluster where HNO acts as a proton donor to an HO molecule.