Possible O6+ Structures Obtained by a Semiempirical SCF–MO Method

A semiempirical SCF–MO method which considers intermolecular differential overlap has been used to compute the total dissociation energy (to 2O2 + O2+) for various planar structures of O6+. The five more stable structures with dissociation energies about two-thirds the experimental value are all possible structures at the potential minimum. It is concluded that the spins of the five “1πg-like” electrons are probably parallel in the O6+ ground state.