• Title of article

    Basis set requirements for interactions in ionic systems: LiCl

  • Author/Authors

    Mintz، نويسنده , , Benjamin and Wilson، نويسنده , , Angela K. and Bagus، نويسنده , , Paul S.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2009
  • Pages
    4
  • From page
    286
  • To page
    289
  • Abstract
    We have examined the basis set requirements to describe the properties of a prototype ionic molecule, LiCl. We relate, for the first time, the basis set requirements for this molecule to the demanding requirements for the accurate description of the dipole polarizability of the Cl anion. However, we are able to demonstrate that the basis set requirements in the molecule are ameliorated by a positive kind of basis set superposition effect from the basis functions on the counterion.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2009
  • Journal title
    Chemical Physics Letters
  • Record number

    1925635