ClOOCl: theoretical insights into its torsional potentials

Abstract

In order to further facilitate the physical understanding of ClOOCl, many high level ab initio and density functional theory calculations were carried out. Among the methods employed were CBS-Q, CBS-QB3, G3, G3B3 and the density functional theory B3LYP hybrid density functional theory method. The calculations reveal very interesting information about the torsional potential, atomization energy, bond dissociation energies, which will be compared to the experimental values. Implications of the importance of this work to atmospheric processes will also be addressed.