Setting the boundary conditions by the potential shift in the self-consistent field (Xα-scattered wave) cluster calculations

Potential shifts given by the Madelung potentials in different regions of a molecular cluster are determined in the MT approximation. Nickel and zinc oxides are employed to consider the interrelation between the approaches to the calculation of the boundary conditions in terms of the Watson sphere and the potential shift in the cluster calculations of perfect and imperfect ionic crystals using the self-consistent field (Xα-scattered wave) method. Translated fromZhurnal Strukturnoi Khimii, Vol. 38, No. 1, pp. 23–31, January–February, 1997. Original article submitted February 12, 1996.