• Title of article

    Correlation consistent basis sets for indium

  • Author/Authors

    Bauschlicher، نويسنده , , Jr، نويسنده , , Charles W.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1999
  • Pages
    5
  • From page
    446
  • To page
    450
  • Abstract
    Correlation consistent basis sets are developed for a 13-electron correlation treatment of indium (In) atom. The basis sets are used in all-electron and effective core potential (ECP) calculations. The atomization energies of InCl and InCl3 are used as a test of the basis set. The atomization energies are extrapolated to the complete basis set (CBS) limit. The all-electron and ECP CCSD(T) CBS atomization energies are in very good mutual agreement when the all-electron values are corrected for scalar relativistic effects, which is 15.1 kcal/mol for InCl3. The best computed atomization energies are in good agreement with experiment.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1999
  • Journal title
    Chemical Physics Letters
  • Record number

    1778125