Theoretical investigation of the cyclic conformer of ozone

Ab initio SCF and CI calculations are reported which find the cyclic conformer of ozone to lie 16 kcal/mole above the preferred (open-chain) form of this substance. Polarization functions in the AO basis set are found to be quite important in this determination, strongly favoring the cyclic species. The possible experimental significance of such a relatively stable ring conformer of ozone is assessed.