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Theoretical study of spectroscopical properties of Na and Na2 in argon clusters and matrices

J. Chem. Phys. 108, 4148 (1998); doi:10.1063/1.475813

Issue Date: 8 March 1998

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M. Groß and F. Spiegelmann
Laboratoire de Physique Quantique, UMR 5626 CNRS, Institut de Recherche sur les Systèmes Atomiques et Moleculaires Complexes, Université Paul Sabatier, 118, route de Narbonne, 31062, Toulouse Cedex, France
We present a calculation of the structure and the optical transitions of sodium atoms and dimers embedded in argon clusters and matrices. We studied several different systems: A single sodium atom in a dodecahedral argon cluster, a Na atom in a substitutional site of a fcc (face-centered-cubic) Ar lattice containing 63 atoms and a sodium dimer in a 9-atom vacancy of the same fcc lattice (Na2@Ar54). For optimizing the system geometry in its ground state, we use a simplified tight-binding scheme of a metal cluster dressed by the metal-matrix and matrix-matrix van der Waals interactions. A procedure closer to ab initio methodology is then applied using e-Na + and e-Ar semi-local pseudopotentials and core-polarization operators to determine the electronic structure of the metal valence electrons in the environment of the rare-gas atoms. The electronic transitions and oscillator strengths are obtained by a full two-electron configuration interaction (CI) treatment in the case of Na2@Ar54. The A1 Sigma<sub>u</sub><sup>+</sup> --> X1 Sigma<sub>g</sub><sup>+</sup> transition is redshifted in comparison to the free Na2 dimer. This phenomenon does not appear in the case of a matrix-isolated atom, where all lines are blueshifted. ©1998 American Institute of Physics.
History: Received 14 April 1997; accepted 25 November 1997
Permalink: http://link.aip.org/link/?JCPSA6/108/4148/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.25.Eb
    Electronic structure of atoms, molecules and their ions: theory Electron correlation calculations for atoms and molecules Electron-correlation calculations for atoms and ions: ground state
  • 31.25.Nj
    Electronic structure of atoms, molecules and their ions: theory Electron correlation calculations for atoms and molecules Electron-correlation calculations for diatomic molecules
  • 31.25.Jf
    Electronic structure of atoms, molecules and their ions: theory Electron correlation calculations for atoms and molecules Electron-correlation calculations for atoms and ions: excited states
  • 31.15.Ar
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • 34.20.Gj
    Atomic and molecular collision processes and interactions Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions Intermolecular and atommolecule potentials and forces
  • 34.20.Cf
    Atomic and molecular collision processes and interactions Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions Interatomic potentials and forces
  • 33.70.Ca
    Molecular properties and interactions with photons Intensities and shapes of molecular spectral lines and bands Oscillator and band strengths, lifetimes, transition moments, and FranckCondon factors
  • 32.70.Cs
    Atomic properties and interactions with photons Intensities and shapes of atomic spectral lines Oscillator strengths, lifetimes, transition moments
  • 33.20.-t
    Molecular properties and interactions with photons Molecular spectra
  • 32.30.-r
    Atomic properties and interactions with photons Atomic spectra
  • 36.40.Mr
    Studies of special atoms, molecules, and their ions; clusters Atomic and molecular clusters Spectroscopy and geometrical structure of clusters
  • 32.70.Jz
    Atomic properties and interactions with photons Intensities and shapes of atomic spectral lines Line shapes, widths, and shifts
  • 33.70.Jg
    Molecular properties and interactions with photons Intensities and shapes of molecular spectral lines and bands Line and band widths, shapes, and shifts
  • YEAR: 1998

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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