Theoretical studies on ground and excited states of the BrO4 radical

MRCI and DFT calculations were performed on ground state and excited states of the BrO4 radical. The ground state is confirmed to be X2B1 in C2v symmetry. MRCI vertical excitation energies (Tvert) were obtained for 24 states. The lowest Tvert values are 0.76 eV for 12A2, 1.40 eV for 12B2 and 2.25 eV for 12A1. Electronic transitions from the ground state to 12A1 and 22A1, vertically at 2.25 and 3.37 eV, are predicted. Optimized geometries, harmonic vibrational frequencies and adiabatic excitation energies (Te) were obtained by DFT methods for seven excited states. Te for 12A1 is 1.52 eV.