Solvation Effects of Complex Anions in Cryolite Melt
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Published:1999
Issue:9
Volume:64
Page:1385-1392
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ISSN:0010-0765
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Container-title:Collection of Czechoslovak Chemical Communications
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language:en
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Short-container-title:Collect. Czech. Chem. Commun.
Author:
Varga Štefan,Mach Pavel,Turi Nagy Ladislav
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.
Publisher
Institute of Organic Chemistry & Biochemistry
Subject
General Chemistry