| Abstract: | Conclusions The work reported in this article was aimed at determining the feasibility and desirability of using ab initio core pseudopotential anionic centers and cluster models of ionic crystals of the type of a  cluster implanted in a crystal. The results presented herein, from calculations of a number of clusters of magnesium oxide, demonstrate the promise of this approach for compensation of bond rupture effects. In particular, such a model offers a means for a substantial reduction of the artifact-introduced nonequivalence of the partial ionic densities and the effective charges. The comparatively high reliability of the cluster scheme proposed in this work is also supported by results from calculations of the geometric parameters of the crystal.Branch of Institute of Chemical Physics, Russian Academy of Sciences. Institute of Chemistry of Natural Organic Raw Materials, Siberian Branch, Russian Academy of Sciences. Translated from Zhurnal Strukturnoi Khimii, Vol. 33, No. 2, pp. 3–7, March–April, 1992. |
