Density functional calculations for predicting structures and vibrational frequencies of aluminum chloride-fluoride complexes

摘要

Quantum chemical calculations are used to study AlCl_(6-x)F_x~(3-6) (y=5 or 6,x=0,...y) species that can occur in aluminum electrorefining melts. These theoretical studies are included in a wider research program concerning the diemical instabilities in the bulk of molten salts during the refinement process. Stabilization energies, equilibrium{geometries and vibrational frequencies of the complexes are calculated using the Delley functional methodology (described in Ref. [1] (B. Delley, J. Chem. Phys., 92 (1990) 508). These computational simulations, discussed and [compared with the experimental results demonstrate that density functional calculations can be reliably usd in the (Sludy of complexes existing in molten salts, Quantum chemical calculations are accurate tools for theoretically predicting strictures, physical and chemical properties and vibrational frequencies of known entities as well as unknown compounds.