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

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Abstract
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.
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