Characterization of Bonding Interactions by Density Functional Theory in Stable O[subscript]4 Complexes

Abstract

Attempts at characterizing the bonding interactions in oxygen species become complex for molecules larger than O[subscript]2. A set of chemically stable O[subscript]4 compounds has been predicted using computationally expensive models, but in-depth studies of electronic configuration have been limited. This study presents an intensive examination of electronic structure.