Email this article Thermodynamic Functions of Yttrium Trifluoride and Its Dimer in the Gas Phase
- Authors: Osina E.L.1, Kovtun D.M.1,2
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Affiliations:
- Joint Institute for High Temperatures
- Department of Chemistry
- Issue: Vol 92, No 5 (2018)
- Pages: 836-839
- Section: Chemical Thermodynamics and Thermochemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169985
- DOI: https://doi.org/10.1134/S0036024418050242
- ID: 169985
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Abstract
New calculations of the functions for YF3 and Y2F6 in the gas phase using quantum-chemical calculations by MP2 and CCSD(T) methods are performed in connection with the ongoing work on obtaining reliable thermodynamic data of yttrium halides. The obtained values are entered in the database of the IVTANTERMO software complex. Equations approximating the temperature dependence of the reduced Gibbs energy in the Т = 298.15–6000 K range of temperatures are presented.
About the authors
E. L. Osina
Joint Institute for High Temperatures
Author for correspondence.
Email: j-osina@yandex.ru
Russian Federation, Moscow, 125412
D. M. Kovtun
Joint Institute for High Temperatures; Department of Chemistry
Email: j-osina@yandex.ru
Russian Federation, Moscow, 125412; Moscow, 119991
