Journal of Physical Chemistry A, Vol.102, No.33, 6702-6705, 1998
A density functional study of the equilibrium structure, vibrational spectrum, and heat of formation of Br2O3
The geometry, vibrational spectrum, and energetics of BrOBrO2 have been examined using the B3LYP and B3PW91 ab initio density functional methods. The estimated heat of formation of BrOBrO2 is 57.4 +/- 4 kcal mol(-1) at 0 K. We find that, within the XOBrO2 series (X = H, Cl, Br), BrOBrO2 is the least stable.