Collect. Czech. Chem. Commun.
1999, 64, 1385-1392
https://doi.org/10.1135/cccc19991385
Solvation Effects of Complex Anions in Cryolite Melt
Štefan Vargaa, Pavel Machb and Ladislav Turi Nagya,*
a Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská 9, 842 36 Bratislava, Slovak Republic
b Faculty of Mathematics and Physics, Comenius University, Mlynská Dolina F1, 842 15 Bratislava, Slovak Republic
Abstract
Equilibrium constants of the main dissociation scheme of cryolite complex anions and corresponding solvation energies are calculated using both the Hartree-Fock and density-functional schemes with direct inclusion of the reaction field into the Hamiltonian in a self-consistent way. The results are compared with previous a posteriori static-reaction-field calculations.
Keywords: Fluoroaluminates; Aluminum; Solvation; Ionic melts; Self-consistent reaction field; Cryolite; Ab initio calculations.
