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Chlorine Radical Reaction with Ozone

James Tyrrell

Chemistry and Biochemistry
Southern Illinois University at Carbondale

The reactants, products, and the transition state for the reaction 1O3 + 2Cl = 3O2 + 2ClO have been investigated using ab initio molecular orbital theory at the DFT level using the Perdew-Wang functional. Geometry optimizations and vibrational frequency calculations have been performed on all reactants, products, and the transition state at the pw91pw91/6-31+G* through pw91pw91/aug-cc-pvqz levels. Additional calculations have been carried out using the same levels of theory and basis sets for the reaction 2ClO + 3O = 2Cl + 3O2. These calculations allow us to estimate the rate of these reactions and their importance in ozone depletion processes


SIUC / Chemistry & Biochemistry / James Tyrrell / ClO3 / 13-June-00 / rjb