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.
Язык оригиналаАнглийский
Страницы (с-по)467-470
Число страниц4
ЖурналJournal of Structural Chemistry
Том32
Номер выпуска4
СостояниеОпубликовано - 1991

    Предметные области WoS

  • Химия, Неорганическая и ядерная
  • Химия, Физическая

ID: 56794710