Thermodynamics of the thermal decomposition of calcium oxalate monohydrate examined theoretically |
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Authors: | J Rak P Skurski M Gutowski J Błażejowski |
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Institution: | 1. Department of Chemistry, University of Gdańsk, 80-952, Gdańsk, Poland 2. Department of Chemistry, University of Utah, 84112, Salt Lake City, Utah, USA
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Abstract: | Geometries and energies of isolated CaC2O4·H2O, 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 Møller-Plesset level of theory. For CaC2O4·H2O, 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 CaC2O4·H2O, 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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