Knowledge Bank

We have recently surveyed the potential surface of the ground state of ozone, and applied new techniques for generating very highly correlated wave-functions to a study of the electronic structure, geometry and properties of species corresponding to the local minima on this surface, bent and cyclic ozone. Despite recent statements to the $contrary,1$ we find the cyclic species to be significantly bound with respect to dissociation to $O2+O$ in their ground states. This species is consistent with the properties of the $O3\alpha$ intermediate observed in $O2+O$ (ground states) recombination $experiments.2$ Our predictions are based on large basis Coupled Electron Pair Approximation-Pair Natural Orbital (CEPA-PNO) computations which go systematically beyond double excitation configuration interaction. Our wave-functions for each species have significantly lower ($\sim >$ 4.5 eV) total energies than previous models and the credibility of our prediction is enhanced by the accuracy of the structural computation of the bent ozone ground state (within 0.8 pm and $0.5\circ$ for r(0--0) and angle).