F. Bouyer et al., GEOMETRICAL AND SPECTROSCOPICAL CHARACTERIZATIONS OF SOME COMPLEX ENTITIES OF ALUMINUM(III) WITH FLUORIDE IONS BY LDF-BASED CALCULATIONS, International journal of quantum chemistry, 52(4), 1994, pp. 927-934
The structure of cryolite is investigated with a theoretical approach
based on LDF calculations. In fact, experimental techniques for struct
ural studies are difficult to perform in cryolite melts because of har
d experimental conditions (high temperature, corrosiveness, etc.). Use
of the DMol software allows us to determine the stabilities and the v
ibrational frequencies of AlF6(3-), AlF5(2-), and AlF4- isolated compl
exes. The results obtained compared with published experimental works
confirm that AlF5(2-) should be considered in the dissociation scheme
of cryolite as previously evidenced by other authors. (C) 1994 John Wi
ley & Sons, Inc.