Quantum-chemical approach to the estimation of the composition of stable complex species in alkali metal halide melts

DOI10.1134/S0012501611040051zbMATH Open1249.81009MaRDI QIDQ2900830FDOQ2900830

Authors: V. G. Kremenetskij, O. V. Kremenetskaya, S. A. Kuznetsov, V. T. Kalinnikov 

Publication date: 26 July 2012

Published in: Doklady Akademii Nauk (Search for Journal in Brave)

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zbMATH Keywords

Marcus formulacharge transferalkali metal halide meltscoordination sphere

Mathematics Subject Classification ID

Special quantum systems, such as solvable systems (81Q80) Electrochemistry (78A57)

Cited In (2)

• Calculation of thermodynamic properties of liquid alkali metals by the first-principle-pseudopotential and Weeks-Chandler-Andersen methods
• Influence of the composition on the electronegativity and on the oxygen charge distribution in a binary hydrotalcite-like by modified Sanderson method

Uses Software

• Gamess-Firefly

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