Solvation Effects of Complex Anions in Cryolite Melt

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Title:Solvation Effects of Complex Anions in Cryolite Melt
Creators:
Varga, Štefan
Mach, Pavel
Turi Nagy, Ladislav
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 64, 9, pp. 1385-1392
Uncontrolled Keywords:Solvation, <i>Ab initio</i> calculations, Cryolite, Self-consistent reaction field, Ionic melts, Fluoroaluminates, Aluminum

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 <i>a posteriori</i> static-reaction-field calculations. <p>

Title:Solvation Effects of Complex Anions in Cryolite Melt
Creators:
Varga, Štefan
Mach, Pavel
Turi Nagy, Ladislav
Uncontrolled Keywords:Solvation, <i>Ab initio</i> calculations, Cryolite, Self-consistent reaction field, Ionic melts, Fluoroaluminates, Aluminum
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:64
Number:9
Page Range:pp. 1385-1392
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19991385UNSPECIFIED
ID Code:1564
Item Type:Article
Deposited On:06 Feb 2009 17:10
Last Modified:06 Feb 2009 16:10

Citation

Varga, Štefan; Mach, Pavel; Turi Nagy, Ladislav (1999) Solvation Effects of Complex Anions in Cryolite Melt. Collection of Czechoslovak Chemical Communications, 64 (9). pp. 1385-1392. ISSN 0010-0765

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