Chemical Physics Letters, Vol.405, No.1-3, 142-147, 2005
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 v(2) and v(3) 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. (c) 2005 Elsevier B.V. All rights reserved.