Comparison of Some Structural Parameters of the Model Systems nM+[CrX6]3- and 3M+[CrX6]3- + 18MCl (M–Na, K, Cs; X–F, Cl; n=1–6)

Abstract

To verify conclusions obtained for the (M+) n ∙[CrX6] model systems (type I), where M = Na, K, Cs; X- F, Cl, computations of the interaction energy of fragments with various compositions have been carried out in extended model systems (type II), which contain additional 18MX. It has been found that in systems II the composition of the second coordination sphere of the most stable fragments or coincides with the outer-sphere composition of the most stable particles in systems I, or contains one more cation. Both types of systems are used in quantum-chemical modeling of the charge transfer processes.