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In the paper of Neckel , Kuzmany , and Vinek 5  a procedure was proposed for the calculation of the electrostatic interaction energy of a crystal lattice provided the multipole moments of the particles are known. In the present paper a method for calculating multipole moments using LCAO-MO-wave functions is discussed. The multipole moments for the [FHF] - -ion and the Madelung energy of KHF 2  , RbHF 2  and CsHF 2  are evaluated. The results are com pared with calculations obtained by using a point charge model. For KHF 2  , RbHF 2  and CsHF 2 , the total lattice energies are evaluated.

Berechnung der Gitterenergie der Alkalihydrogenfluoride KHF 2 , RbHF 2 und CsHF 2