Abstract
In order to study the microscopic structures of molten lithium chloride and selected binary chloride melts containing lithium chloride, DFT calculations were performed with dmol software at the DNP/UHF/BLYP level to study all the possible (stable) isolated chloride complexes of alkaline metals. Results on geometry, energy, vibrational spectrum and Mulliken population are summarized. In addition, thermostatistical calculations were carried out to obtain the thermodynamic data relative to equilibrium reactions occuring in melts. It was demonstrated that the general equilibrium LiCl + 2 MCl / ag LiCl − 2 + M 2 Cl + predominates and the temperature and composition dependence of the percentage of LiCl − 2 for a given melt (molten LiCl-NaCl, LiCl-KCl and LiCl-RbCl) was determined. This study emphasizes the role of the counter cation on the structure of molten alkali metal chlorides.
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