View More View Less
  • 1 University of Gdańsk Department of Chemistry 80-952 Gdańsk Poland 80-952 Gdańsk Poland
  • | 2 University of Utah Department of Chemistry 84112 Salt Lake City Utah USA 84112 Salt Lake City Utah USA
Restricted access

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.

Manuscript Submission: HERE

  • Impact Factor (2019): 2.731
  • Scimago Journal Rank (2019): 0.415
  • SJR Hirsch-Index (2019): 87
  • SJR Quartile Score (2019): Q3 Condensed Matter Physics
  • SJR Quartile Score (2019): Q3 Physical and Theoretical Chemistry
  • Impact Factor (2018): 2.471
  • Scimago Journal Rank (2018): 0.634
  • SJR Hirsch-Index (2018): 78
  • SJR Quartile Score (2018): Q2 Condensed Matter Physics
  • SJR Quartile Score (2018): Q2 Physical and Theoretical Chemistry

For subscription options, please visit the website of Springer.

Journal of Thermal Analysis and Calorimetry
Language English
Size A4
Year of
Foundation
1969
Volumes
per Year
4
Issues
per Year
24
Founder Akadémiai Kiadó
Founder's
Address
H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
Publisher Akadémiai Kiadó
Springer Nature Switzerland AG
Publisher's
Address
H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
CH-6330 Cham, Switzerland Gewerbestrasse 11.
Responsible
Publisher
Chief Executive Officer, Akadémiai Kiadó
ISSN 1388-6150 (Print)
ISSN 1588-2926 (Online)