Structure and thermodynamics of KO3 and KO3+

The KO3 and KO3+ species are both calculated to have C2v diamond structures, with a trans planar geometry lying higher in energy. For the cation, the energy difference between these two structures is only ∼1 kcal mol−1. We calculate binding energies of the two species and obtain values of 126 ± 1 and 8 ± 1 kcal mol−1, for K+⋯O3- and K+⋯O3, respectively. The adiabatic ionization energy is determined as 7.0 ± 1 eV and ΔHf(0 K) values of −17 ± 2 and 149 ± 2 kcal mol−1 are obtained for KO3 and KO3+, respectively.