• Title of article

    Revisiting the foundations of symmetry operation measures for electronic wavefunctions

  • Author/Authors

    Casanova، نويسنده , , David and Alemany، نويسنده , , Pere، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2011
  • Pages
    5
  • From page
    486
  • To page
    490
  • Abstract
    An extension of the continuous symmetry measures for N-electron wavefunctions is proposed in order to solve some of the problems encountered with earlier definitions for this property that appear when dealing with molecules that present quasisymmetries close to a point group with degenerate irreducible representations. The mathematical origin of these problems is analyzed and it is shown, via some examples, how the newly defined symmetry operation measures are able to overcome them and give a correct answer for any type of symmetry operation.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2011
  • Journal title
    Chemical Physics Letters
  • Record number

    1931737