Quantum mechanical studies on the BrO plus ClO reaction

Geometries for possible transition states and energy minima of the potentia l-energy surface for the reaction between BrO and ClO radicals and for conf ormers of ClOOBr peroxide have been identified and harmonic frequency calcu lations have been carried out at the second-order Moller-Plesset perturbati on theory level using the 6-311++G(2d) and the 6-311++G(3df) basis sets. Th e energetics have been studied using the CCSD(T)/6-311++G(3df) methodology at the MP2 calculated geometries. The results assist in the qualitative und erstanding of the mechanism and the kinetics of the stratospherically impor tant BrO + ClO reaction.