Gradient and mc scf calculations of the conformers and the formation of primary ethylene ozonide

The confonners of primary ethylene ozonide have been studied by ab initio gradient and MC SCF calculations. At the MC SCF level they are more spread in energy than in SCF calculations. The planar conformer, carbon-carbon half chair and the oxygen envelope are much higher m energy than the other conformers. The MC SCF activation energy for cyclo-addition of ozone and ethylene is 91–99 $\text{kJ}\text{mole}$.