Ab initio MRD CI ground and excited state potential curves for addition of O to H 2CCH 2 and oxirane formation and decomposition

Abstract

The addition of an oxygen atom across a CC bond is important in a wide variety of areas ranging from atmospheric chemistry and reactions involving energetic species to metabolic activation of polycyclic aromatic hydrocarbon carcinogens. The reverse process, decomposition of an epoxide ring is of interest in the same regard. We have carried out ab initio MRD CI calculations of the addition of O( 3P g, 1D g, 1S g) to the CC bond in C 2H 4 to form C 2H 4O as a prototype system.