Published May 2018
| Version v1
Journal article
Thermodynamic Functions of Yttrium Trifluoride and Its Dimer in the Gas Phase
Creators
- 1. Russian Academy of Sciences, Joint Institute for High Temperatures (Russian Federation)
Description
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.
Additional details
Identifiers
Publishing Information
- Journal Title
- Russian Journal of Physical Chemistry
- Journal Volume
- 92
- Journal Issue
- 5
- Journal Page Range
- p. 836-839
- ISSN
- 0036-0244
- CODEN
- RJPCAR
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 51033876
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- APPROXIMATIONS; COMPUTER CODES; DIMERS; EQUATIONS; POTENTIALS; RELATIVISTIC RANGE; TEMPERATURE DEPENDENCE; THERMODYNAMIC PROPERTIES; THERMODYNAMICS; YTTRIUM; YTTRIUM FLUORIDES
- Descriptors DEC
- CALCULATION METHODS; ELEMENTS; ENERGY RANGE; FLUORIDES; FLUORINE COMPOUNDS; HALIDES; HALOGEN COMPOUNDS; METALS; PHYSICAL PROPERTIES; TRANSITION ELEMENT COMPOUNDS; TRANSITION ELEMENTS; YTTRIUM COMPOUNDS; YTTRIUM HALIDES
Optional Information
- Copyright
- Copyright (c) 2018 Pleiades Publishing, Ltd.