F. Bouyer et al., DENSITY-FUNCTIONAL CALCULATIONS FOR PREDICTING STRUCTURES AND VIBRATIONAL FREQUENCIES OF ALUMINUM CHLORIDE-FLUORIDE COMPLEXES, Journal of molecular structure. Theochem, 330, 1995, pp. 217-222
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.