DENSITY-FUNCTIONAL CALCULATIONS FOR PREDICTING STRUCTURES AND VIBRATIONAL FREQUENCIES OF ALUMINUM CHLORIDE-FLUORIDE COMPLEXES

Quantum chemical calculations are used to study AlCly-xFx3-y (y = 5 or 6, x = 0,..., y) species that can occur in aluminum electrorefining m elts. These theoretical studies are included in a wider research progr am concerning the chemical instabilities in the bulk of molten salts d uring the refinement process. Stabilization energies, equilibrium geom etries and vibrational frequencies of the complexes are calculated usi ng the Delley functional methodology described in Ref. [1] (B. Delley, J. Chem. Phys., 92 (1990) 508). These computational simulations, disc ussed and compared with the experimental results demonstrate that dens ity functional calculations can be reliably used in the study of compl exes existing in molten salts. Quantum chemical calculations are accur ate tools for theoretically predicting structures, physical and chemic al properties and vibrational frequencies of known entities as well as unknown compounds.