Ab initio study of BrO3 isomers

Geometries, vibrational frequencies, heats of formation and other properties of the most stable C3v structure of bromine trioxide in the gas phase have been investigated by means of ab initio calculations. The first electronic excited state and the inversion of BrO3 through a transition D3h structure have been studied as well. Equilibrium geometries and relative energies for other isomers of stoichiometry BrO3 have been determined. At the highest level of theory used, AREP/CCSD(T)/TZ(2df), the heat of formation for C3v BrO3(g) is estimated to be 69.0±6.5 kcal mol−1 at 0 K.