AB-INITIO STUDY OF THE ELECTRONIC-SPECTRUM OF HOBR

The structure and vibrational spectra of HOBr calculated using ab init io post-Hartree-Fock methods are in reasonable agreement with experime nt. Vertical excitation energies and oscillator strengths have been co mputed for transitions to low-lying excited states of HOBr. The peaks at 350 and 280 nm in the gas-phase absorption spectrum reported by Orl ando and Burkholder (J. Phys. Chem. 1995, 99, 1143-1150) may be attrib uted to the (A) over tilde (1)A'' and (B) over tilde (1)A' states, res pectively. The calculations predict another adsorption with a maximum at about 477 nm due to the (a) over tilde (3)A'' state.