Quantum Mechanical Studies on the BrO + ClO Reaction†

  title={Quantum Mechanical Studies on the BrO + ClO Reaction†},
  author={Demetrios K. Papayannis and Agnie M. Kosmas and Vasilios S. Melissas},
Geometries for possible transition states and energy minima of the potential-energy surface for the reaction between BrO and ClO radicals and for conformers of ClOOBr peroxide have been identified and harmonic frequency calculations have been carried out at the second-order Moller−Plesset perturbation theory level using the 6-311++G(2d) and the 6-311++G(3df) basis sets. The energetics have been studied using the CCSD(T)/6-311++G(3df) methodology at the MP2 calculated geometries. The results… CONTINUE READING


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