Quantum-chemical approach to the estimation of the composition of stable complex species in alkali metal halide melts (Q2900830)
From MaRDI portal
 | This is the item page for this Wikibase entity, intended for internal use and editing purposes. Please use this page instead for the normal view: Quantum-chemical approach to the estimation of the composition of stable complex species in alkali metal halide melts |
scientific article; zbMATH DE number 6059894
| Language | Label | Description | Also known as |
|---|---|---|---|
| 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 |
Statements
Quantum-chemical approach to the estimation of the composition of stable complex species in alkali metal halide melts (English)
0 references
26 July 2012
0 references
alkali metal halide melts
0 references
coordination sphere
0 references
charge transfer
0 references
Marcus formula
0 references
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.
0 references
