Berechnung der elektrostatischen Wechselwirkungsenergie für ein Kristallgitter zylindersymmetrischer Teilchen

Abstract

Abstract A method is presented for the calculation of the electrostatic interaction energy in a crystal lattice taking into account the real charge distribution of the particles. For this purpose the charge distribution of a particle is represented by a superposition of multipole moments. The crystal potential is expanded into amultipole expansion, the resulting lattice sums being evaluated according to Ewald's method. The present paper is restricted to the treatment of molecules or molecule-ions of cylindrical symmetry.