Resonance Raman spectra of NOCl: quantum dynamics study

Resonance Raman spectra of NOCl in the excitation energy range from 2 to 7 eV are simulated by quantum dynamics calculations based on the ab initio potential energy surface and transition moment functions. At the excitation energy of 3.50 eV resonant to the B absorption band, the intensities of the ν2 and ν3 overtone and combination bands are very weak. The 5.83 eV Raman spectrum, resonant to the A band, is compared with the experiment. The excitation energy dependence of the Raman spectrum is discussed based on the calculated Raman excitation profiles.