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Recommended Ideal-Gas Thermochemical Functions for Heavy Water and its Substituent Isotopologues
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SYSNO ASEP 0481365 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Recommended Ideal-Gas Thermochemical Functions for Heavy Water and its Substituent Isotopologues Author(s) Simkó, I. (HU)
Furtenbacher, T. (HU)
Hrubý, Jan (UT-L) RID, ORCID
Zobov, N. F. (RU)
Polyansky, O. L. (GB)
Tennyson, J. (GB)
Gamache, R. R. (US)
Szidarovszky, T. (HU)
Dénes, N. (HU)
Császár, A. G. (HU)Number of authors 10 Article number 023104 Source Title Journal of Physical and Chemical Reference Data - ISSN 0047-2689
Roč. 46, č. 2 (2017)Number of pages 13 s. Language eng - English Country US - United States Keywords heavy water ; ideal-gas thermochemical functions ; partition function Subject RIV BJ - Thermodynamics OECD category Thermodynamics R&D Projects GA16-02647S GA ČR - Czech Science Foundation (CSF) Institutional support UT-L - RVO:61388998 UT WOS 000404633900004 EID SCOPUS 85020497285 DOI 10.1063/1.4983120 Annotation Accurate temperature-dependent ideal-gas internal partition functions, Qint(T), and several derived thermochemical functions are reported for heavy water, with an oxygen content corresponding to the isotopic composition of Vienna Standard Mean Ocean Water (VSMOW), and its constituent isotopologues, D2 16O, D217O, and D2 18O, for temperatures between 0 and 6000 K. The nuclear-spin-dependent partition functions are obtained by the direct summation technique, involving altogether about 16 000 measured and more than nine million computed bound rovibrational energy levels for the three molecules. Reliable standard uncertainties, as a function of temperature, are estimated for each thermochemical quantity determined, including the enthalpy, the entropy, and the isobaric heat capacity of the individual nuclear-spin-equilibrated isotopologues and of heavy water. The accuracy ofthe heavy-water ideal-gas Cp(T) is unprecedented, below 0.01% up to 1800 K. Workplace Institute of Thermomechanics Contact Marie Kajprová, kajprova@it.cas.cz, Tel.: 266 053 154 ; Jana Lahovská, jaja@it.cas.cz, Tel.: 266 053 823 Year of Publishing 2018
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