Elsevier

Chemical Physics Letters

Volume 57, Issue 2, 15 July 1978, Pages 214-219
Chemical Physics Letters

Theoretical calculation of the excited states of the Ar2 dimer

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Abstract

Ab-initio CI calculations were performed to determine the potential curves of the lowest excimer states of Ar2. The molecular orbitals were determined by a SCF calculation using a non empirical atomic pseudopotential proposed by Durand and Barthelat. Then extensive CI calculations were performed according to the CIPSI algorithm to find the potential curves of the 3Σ+g, 3Σ+u, 1Σ+g, 1Σ+u, 3Πg, 3Πu, 1Πg, 1Πu excited states dissociating into the 3P and 1P (3p → 4s) and 3S, 3D and 1D (3p → 4p). The results are compared with previous calculations and experimental data.

References (17)

  • J.M. Parson et al.

    J. Chem. Phys.

    (1972)
  • Y. Tanaka et al.

    J. Chem. Phys.

    (1970)
  • R.J. le Roy

    J. Chem. Phys.

    (1972)
  • A.I.M. Rae

    Mol. Phys.

    (1975)
  • R.S. Mulliken

    J. Chem. Phys.

    (1970)
  • K. Gillen et al.
  • R.P. Saxon et al.

    J. Chem. Phys.

    (1976)
  • Ph. Durand et al.

    Mol. Phys.

    (1977)
There are more references available in the full text version of this article.

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