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  • Second virial coefficient  (1)
  • Spin-orbit interaction  (1)
  • Computational Chemistry and Molecular Modeling
  • Springer  (2)
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  • 1
    ISSN: 1432-2234
    Keywords: INDO method for lanthanides ; Spin-orbit interaction ; Electronic spectra ; Lanthanide monoxides
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The Intermediate Nelgect of Differential Overlap model for spectroscopy has been extended to lanthanide complexes by including spin-orbit coupling. The method uses atomic spectroscopy and model Dirac-Fock calculations on the lanthanide atoms and ions to obtain ionization potentials, Slater-Condon factors and basis sets. The spin-orbit interaction strength, ζ(nl), is acquired from atomic spectroscopy, and only one-center terms are formally included. Calculation then proceeds using one open-shell operator for all sevenf-orbitals initially assumed degenerate to generate starting non-relativistic molecular orbitals for the subsequent configuration-interaction and spin-orbit calculation. Calculations are performed on the monoxides La, Ce, Gd, and Lu where there are ample experimental assignments. In general, the results are quite good, suggesting that the calculated energies, oscillator strengths and spin-orbit splittings can be used with success in assigning spectra, even in those cases wherejj-coupling is of intermediate strength.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Journal of statistical physics 14 (1976), S. 351-357 
    ISSN: 1572-9613
    Keywords: Second virial coefficient ; intermolecular potential ; the Laplace-Stieltjes integral
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract For a large class of intermolecular potentials, the values of the second virial coefficient at a discrete set of temperature points in an arbitrarily small neighborhood of the origin determine the potential uniquely.
    Type of Medium: Electronic Resource
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