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Abstract  

The vaporization of samples of different chemical and phase compositions in the systems CsCl-LnCl3 (Ln=Ce, Nd) was investigated in the temperature range between 850 and 1050 K by the use of Knudsen effusion mass spectrometry. The gaseous species CsCl, Cs2Cl2, LnCl3, Ln2Cl6 and CsLnCl4 were identified in the vapour and their partial pressures were determined. The thermodynamic activities of CsCl, and LnCl3 and the free enthalpies of formation for the phases Cs3LnCl6(s) were determined at 950 K in the two phase fields {liquid+Cs3LnCl6(s)}. The correlations between the condensed phase equilibria and the partial pressures of the vapour components at the phase boundaries are discussed and illustrated with the present experimental data.

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Abstract  

Geometries and energies of isolated CaC2O4H2O, CaC2O4, CaCO3, CaO, H2O, CO and CO2 were determined at the ab initio level using effective core potential valence basis sets of doublezeta quality, supplemented with polarization functions. The effects of electron correlation were taken into account at the second order Mller-Plesset level of theory. For CaC2O4H2O, the correlation for the basis set superposition error was also included. Common routines were employed to evaluate entropies, heat capacities, as well as enthalpies and free enthalpies of formation of all entities. The enthalphies and free enthalpies of consecutive dehydration of CaC2O4H2O, decarbonylation of CaC2O4 and decomposition of CaCO3 towards CaO and CO2 were determined on the basis of avialable data from the literature or those predicted thoretically. Assuming that upon all the above mentioned processes the system maintains equilibrium, the fractions reacted, enthalpy changes and differential dependencies of thesevs. temperature were derived and compared with experimental thermoanalytical data.

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