A theoretical study of the isomerization pathways for HBrO2 isomers

The geometries, vibrational spectra, and relative energetics of the HBrO2 i somers and their transition states have been examined using the quadratic c onfiguration interaction method in conjunction with various basis sets. Fro m the energetics of the dissociation and isomerization pathways of the HBrO 2 isomers, it is found that the energy barrier for the isomerization of HOO Br to form HOBrO is high enough (67.2 kcal mol(-1)) to not allow the interc onversion of HOOBr to HOBrO land vice verse). Thus, HOOBr and HOBrO are the intermediates that can be formed during the HO + BrO reaction. (C) 1999 El sevier Science B.V. All rights reserved.