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

Abstract

Articles you may be interested inMeasurement of the electronic transition dipole moment by Autler-Townes splitting: Comparison of three-and four-level excitation schemes for the Na 2 A Σ u + 1 − X Σ g + 1 systemThe 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 ͑fcc͒ and hexagonal-closed-packed ͑hcp͒ 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 3 → 3 fluorescence observed in different rare gas matrices is confirmed. Transition moments hardly differ from one matrix to the other for 2 3 → 3 and 1 ϩ 3 transitions although for the latter, it is one order-of-magnitude higher in a double than in a single substitutional site.

Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N2 in an Argon Environment: Clusters, Surfaces, and Matrices

“…This condition is satisfied for neutral van der Waals (vdW) complexes containing molecules interacting with rare gas atoms [3]. Such interactions play important roles in several chemical, physical and biological media [3][4][5][6][7][8]. They are in subtle balance with electrostatic (ES) and exchange-repulsion (ER) interactions.…”

“…Several theoretical and experimental studies have been devoted to probing the spectroscopy of di-and poly-atomic molecules interacting with either rare-gas atoms or rare-gas matrices. These include, for instance, CO, NO, Cl 2 , CO 2 , C 3 , O 3 and NO 2 molecules [4][5][6][7][8] interacting with Ne, Ar, Kr or Xe. A full understanding of the effects occurring at the atomic scale requires reliable and relevant information on the potential energy surfaces of these systems.…”

“…This condition is satisfied for neutral van der Waals (vdW) complexes containing molecules interacting with rare gas atoms . Such interactions play important roles in several chemical, physical, and biological media. − They are in subtle balance with electrostatic (ES) and exchange-repulsion (ER) interactions. For instance, they control the 3D structures of DNA and proteins, crystal packing, aggregates formation, and the orientation of molecules when approaching surfaces. , …”