Theoretical investigation of thermochemical properties of cesium borates species
Abstract
The coupled cluster single-double and perturbative triple (CCSD(T)) approach within highly correlated wave functions has been performed to better understand the thermochemical properties of gaseous cesium borates. Several corrections were added for core-valence correlation and relativistic effects. Structural parameters have been optimized with the B3LYP/aug-cc-pVTZ level of theory. The standard molar entropies and heat capacities at constant pressure have been also determined at the same level of theory. ΔfH°298K have been obtained for the studied cesium borates species using a set of three reactions. The standard enthalpies at 298 K for CsBO2 and Cs2B2O4 are estimated to be (-689.0 ± 3.8) and (-1578.5 ± 7.0) kJ mol-1, respectively. They are in good agreement with available literature data. Numerical simulations show that in a nuclear context, CsBO2 will be formed preferentially to CsOH in steam atmosphere for high temperature.
- Publication:
-
Journal of Nuclear Materials
- Pub Date:
- April 2019
- DOI:
- 10.1016/j.jnucmat.2019.01.036
- Bibcode:
- 2019JNuM..517...63V
- Keywords:
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- Cesium borates species;
- Ab initio calculations;
- Standard enthalpy of formation;
- Standard molar entropy;
- Heat capacity at constant pressure