Potential new high energy density materials: Cyclooctaoxygen O8, including comparisons with the well-known cyclo-S8 molecule

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Abstract
The cyclic O8 molecule has been studied using ab initio quantum mechanical methods. Molecular structures were fully optimized at levels of theory up to and including second‐order perturbation theory (MP2) using a double zeta plus polarization basis set. Parallel theoretical studies were carried out for the valance isoelectronic S8 molecule, for which much experimental data exists. With double zeta plus polarization (DZ+P) self‐consistent‐field (SCF) theory vibrational frequencies and infrared and Raman intensities have been predicted. Cyclo‐O8 is considerably more stable than experimental O–O bond energies would suggest and is predicted to lie only 94 kcal/mol above four infinitely separated O2 molecules.

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