Topological analysis of the electron localization function: A help for understanding the complex structure of cryolitic melts

A theoretical study of the solvated AlF63-, AlF52-, and AlF4- species which are involved in cryolitic melts was performed. Based on the density functi onal theory formalism, a structural and vibrational analysis of these isola ted molecules was carried out, allowing determination of their relative sta bilities. A further topological analysis of the electron localization funct ion gradient field reveals this to be a powerful tool to provide insight in to the bonding properties of these molecules. The dative-polarized characte r of these species was characterized, and the structural effect of the calc ium countercation was investigated. (C) 1999 The Electrochemical Society. A ll rights reserved.