• Title of article

    Complexity of Dirac–Fock atom increases with atomic number

  • Author/Authors

    Borgoo، نويسنده , , A. and De Proft، نويسنده , , F. and Geerlings، نويسنده , , P. and Sen، نويسنده , , K.D.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2007
  • Pages
    6
  • From page
    186
  • To page
    191
  • Abstract
    Using the Dirac–Fock relativistic wave functions in the position space the shape complexity, C LMC s , form of the statistical complexity measure due to López-Ruiz, Mancini, and Calbet and the simple two parameter complexity measure, Γα,β, proposed by Shiner, Davison and Landsberg for atoms H–Lr are calculated. A comparison with the non-relativistic Hartee–Fock results is carried out to ascertain the influence of the relativistic effects on complexity. Unlike the non-relativistic Hartree–Fock results, which lead to the non-increasing C LMC s , the Dirac–Fock calculations lead to both C LMC s and Γα,β clearly displaying an increasing trend in complexity as the atomic number increases.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2007
  • Journal title
    Chemical Physics Letters
  • Record number

    1922470