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Russian Journal of Physical Chemistry A

, Volume 92, Issue 5, pp 836–839 | Cite as

Thermodynamic Functions of Yttrium Trifluoride and Its Dimer in the Gas Phase

  • E. L. Osina
  • D. M. Kovtun
Chemical Thermodynamics and Thermochemistry
  • 17 Downloads

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.

Keywords

yttrium trifluoride yttrium trifluoride dimer thermodynamic properties MP2 CCSD(T) relativistic pseudopotentials for d-elements YF3 Y2F6 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  1. 1.Joint Institute for High TemperaturesRussian Academy of SciencesMoscowRussia
  2. 2.Department of ChemistryMoscow State UniversityMoscowRussia

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