화학공학소재연구정보센터
Chemical Physics Letters, Vol.339, No.3-4, 290-294, 2001
Ab initio calculation of resonance energies and widths of HOCl(7 nu(OH) and 8 nu(OH)) 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 L-2 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 re-vibrational distributions of the OH fragment for these two resonances.