Potential new high energy density materials: Cyclooctaoxygen O8, including comparisons with the wellhyphen;known cyclohyphen;S8molecule

摘要

The cyclic O8molecule has been studied usingabinitioquantum mechanical methods. Molecular structures were fully optimized at levels of theory up to and including secondhyphen;order perturbation theory (MP2) using a double zeta plus polarization basis set. Parallel theoretical studies were carried out for the valance isoelectronic S8molecule, for which much experimental data exists. With double zeta plus polarization (DZ+P) selfhyphen;consistenthyphen;field (SCF) theory vibrational frequencies and infrared and Raman intensities have been predicted. Cyclohyphen;O8is considerably more stable than experimental Ondash;O bond energies would suggest and is predicted to lie only 94 kcal/mol above four infinitely separated O2molecules.