Quasiclassical trajectory studies on the gas-phase BrO self-reaction

Abstract

The effect of initial vibrational energy and the mode of disposal of available energy into products for the disproportionation reaction between BrO radicals are studied using the quasiclassical trajectory (QCT) technique. The calculations are performed on an analytical potential enegy surface based on ab initio results reported for the three isomeric forms of (BrO)2 system. The results indicate a mild dependence on reactant vibrational energy, which is discussed in terms of the mechanistic aspects of the reaction. The study of the distribution of total accessible energy among products indicates a different mode of energy disposal in each path and hence important differences on the mechanism by which each channel takes place.