화학공학소재연구정보센터
Journal of Chemical Physics, Vol.111, No.22, 10202-10209, 1999
Spectroscopy of O-3 trapped in rare gas matrices. II. Vibrational energies and transition moments of low-lying levels
The theoretical model described in part I is applied to calculate the vibrational energies and transition moments for low-lying levels of O-3 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 2 nu(3)-->nu(3) fluorescence observed in different rare gas matrices is confirmed. Transition moments hardly differ from one matrix to the other for 2 nu(3)-->nu(3) and nu(1)+nu(3) transitions although for the latter, it is one order-of-magnitude higher in a double than in a single substitutional site.