We propose a modification of a one-electron cluster potential to take into account the incorporation of the cluster into a point lattice. We present a simple example that does not require a substantial alteration of the standard X(alpha) scattered wave computer programs. Calculations are presented for clusters representing fragments of ideal NaCl and MgO crystals, using both the proposed model and the previously established "crystalline cluster" model.
Original languageEnglish
Pages (from-to)467-470
Number of pages4
JournalJournal of Structural Chemistry
Volume32
Issue number4
Publication statusPublished - 1991

    WoS ResearchAreas Categories

  • Chemistry, Inorganic & Nuclear
  • Chemistry, Physical

ID: 56794710