Quantum-chemical approach to the estimation of the composition of stable complex species in alkali metal halide melts (Q2900830)
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scientific article; zbMATH DE number 6059894
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| English | Quantum-chemical approach to the estimation of the composition of stable complex species in alkali metal halide melts |
scientific article; zbMATH DE number 6059894 |
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Quantum-chemical approach to the estimation of the composition of stable complex species in alkali metal halide melts (English)
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26 July 2012
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alkali metal halide melts
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coordination sphere
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charge transfer
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Marcus formula
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The authors perform calculations of the model systems which include cations of the second coordination sphere. Activation energies for the charge transfer are evaluated on the ground of the Marcus formula. Charge transfer is realized at the equilibrium point and the Gibbs energy is assumed to be zero. Calculations are performed with the Gamess-Firefly application packet.
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