Structural, Energetic, and Spectroscopic Features of Lower Energy Complexes of Superoxide Hydrates O₂^-(H₂O)_1-4

Abstract

The lower-energy portions of the potential energy surfaces of superoxide hydrates O2(-)(H2O)(1< or = n < or = 4) are thoroughly investigated at high computational levels. The structural, energetic and spectroscopic features of the stable superoxide hydrates on these potential energy surfaces are discussed, focusing in particular on some implications to their infrared spectra and the hydrogen bond trends. The present work reports the transition-state linkers between the most stable superoxide hydrates which are useful to understand the energetics of their mutual interconversions.