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

Аннотация

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.