Spectroscopy of O3 trapped in rare gas matrices. II. Vibrational energies and transition moments of low-lying levels

• Published in: The Journal of chemical physics 1999-12, Vol.111 (22), p.10202-10209
• Main Authors: Chabbi, H., Dahoo, P. R., Lakhlifi, A.
• Format: Article
• Language: English
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.480340

The theoretical model described in part I is applied to calculate the vibrational energies and transition moments for low-lying levels of O3 trapped in rare gas matrices. Results are given for molecules trapped in distorted face-centered-cubic (fcc) and hexagonal-closed-packed (hcp) lattice structures. New harmonic and anharmonic constants are determined that lead to matrix dependent calculated energy levels. Changes are significant for harmonic and third-order anharmonic ones. Moreover the symmetry of the potential in which the ozone oxygen nuclei move is shown to be altered. Calculated energy levels compare well with observed ones and allow predictions of unobserved ones. The 2ν3→ν3 fluorescence observed in different rare gas matrices is confirmed. Transition moments hardly differ from one matrix to the other for 2ν3→ν3 and ν1+ν3 transitions although for the latter, it is one order-of-magnitude higher in a double than in a single substitutional site.