<i>Ab initio</i>study of superoxide anion—water clusters O₂⁻(H₂O)_n=1-5

Abstract

The structures, energies, Spectra, and charge transfer to solvent (CTTS) energies of the hydrated superoxide anion clusters have been investigated using both density functional calculations (DFT) with Becke-3-parameters employing Lee-Yang-Parr functionals (B3LYP) and second-order M⊘ller Plesset perturbation (MP2) calculations employing highly diffuse basis sets. Given the good agreement of our predicted results with the experimental spectra and enthalpy, it would be interesting if the CTTS energies could be experimentally determined.