Abstract
A theoretical study of the solvated , , and species which are involved in cryolitic melts was performed. Based on the density functional theory formalism, a structural and vibrational analysis of these isolated molecules was carried out, allowing determination of their relative stabilities. A further topological analysis of the electron localization function gradient field reveals this to be a powerful tool to provide insight into the bonding properties of these molecules. The dative‐polarized character of these species was characterized, and the structural effect of the calcium countercation was investigated. © 1999 The Electrochemical Society. All rights reserved.
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