Ab initio calculation of resonance energies and widths of HOCl(7νOH and 8νOH) and comparison with experiment

The resonance states of non-rotating HOCl are calculated for the sixth and seventh overtones of the OH-stretch, using a recent, adjusted potential energy surface based on high-quality ab initio calculations. The resonance calculations are done using a standard L2 approach, augmented by a localized negative imaginary potential which serves as an absorbing boundary in the asymptotic Cl + OH region. The widths of these two resonances are compared with results from a very recent experiment. In addition we present calculated ro-vibrational distributions of the OH fragment for these two resonances.