Abstract
Abstract Five minimum energy structures have been identified for dichlorine hexoxide and ab initio calculations have been performed on these isomers at the 6–31G∗ and MP2/6–31G∗ levels. Among the five structures, the oxygen-bridged structure and a symmetrical dimer containing a ClCl bond were found to be stable. Normal mode analysis has been carried out on the stable conformers. The relative strength of the O3ClO and OClO2 bonds of the oxygen-bridged structure is discussed on the basis of their vibrational frequencies. In addition, the paper focuses attention on the great importance of the reaction 2OClO + 2O3 → Cl2O6 + 2O2. The implications of these results to the chemistry of stratospheric ozone depletion are delineated.
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