Conformational analysis of primary ethylene ozonide by gradient and multiconfigurational scf calculations

Four conformers of ethylene primary ozonide have been studied by ab initio gradient and MC SCF calculations, using gaussian-type basis functions. The MC SCF results indicate that the conformers are not as close in energy as suggested from single-determinant SCF calculations. The oxygen-oxygen and carbon-oxygen half-chair structures are much lower in energy than the carbon-carbon half-chair.