Theoretical investigation of thermochemical properties of cesium borates species
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....
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| Veröffentlicht in: | Journal of nuclear materials 2019-04, Vol.517, p.63-70 |
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| container_title | Journal of nuclear materials |
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| creator | Vandeputte, Romain Khiri, Dorra Lafont, Cécile Cantrel, Laurent Louis, Florent |
| description | 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. |
| doi_str_mv | 10.1016/j.jnucmat.2019.01.036 |
| format | Article |
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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. 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| source | Elsevier ScienceDirect Journals |
| subjects | Ab initio calculations Borates Cesium Cesium borates species Chemical Sciences Computer simulation Enthalpy Heat capacity at constant pressure High temperature Relativistic effects Standard enthalpy of formation Standard molar entropy Steam Temperature preferences Thermochemical properties Wave functions |
| title | Theoretical investigation of thermochemical properties of cesium borates species |
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