• Title of article

    An alternative classical approach to the one-electron molecular orbital theory: the coset representation

  • Author/Authors

    Wu، نويسنده , , Guozhen، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2001
  • Pages
    6
  • From page
    339
  • To page
    344
  • Abstract
    Electronic populations and signs of the linear combination coefficients in the one-electron molecular orbital (MO) theory are interpreted classically as the analogs of action-angle variables. It is shown that in the coset representation algorithm there are action-angle variables that can substitute for these quantities. Hence, one has an alternative algorithm to the one-electron MO method, the classical coset approach. The extension to the multi-site system is formulated which lays the foundation for possible applications. The system of one electron in a linear lattice with random site energies is shown mimicking the Anderson localization.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2001
  • Journal title
    Chemical Physics Letters
  • Record number

    1777016