ANALYSIS OF GAS-PHASE CHEMICAL-REACTIONS USING THERMOCHEMICAL DATA FROM AB-INITIO CALCULATIONS - THE CASE OF REFRACTORY-METALS

The optimized geometries and the corresponding thermodynamic propertie s of the two complexes ZrCl4 . AlCl3 and ZrCl4 .(AlCl3)(2) have been d erived, applying Density Functional Theory combined with statistical t hermostatistics calculations. Thermal functions of both complexes have been obtained and the Gibbs energies of the reactions of formation in the gas phase have been calculated. The distribution diagrams of the species as a function of temperature and pressure were then determined . (C) 1998 Elsevier Science B.V.