Recommended ideal-gas thermochemical functions for heavy water and its Substituent isotopologues

Irén Simkoacute;, T. Furtenbacher, Jan Hruby, Nikolai F. Zobov, Oleg L. Polyansky, Jonathan Tennyson, Robert R. Gamache, Tamás Szidarovszky, Nóra Dénes, A. Császár

Research output: Contribution to journalArticle

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Abstract

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, D2 17O, 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 of the heavy-water ideal-gas Cp(T) is unprecedented, below 0.01% up to 1800 K. All.the thermochemical functions are reported, in 1 K increments, in the supplementary material. 2017 AIP Publishing LLC for the National Institute of Standards and Technology.

Original languageEnglish
Article number023104
JournalJournal of Physical and Chemical Reference Data
Volume46
Issue number2
Publication statusPublished - Jun 1 2017

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Deuterium Oxide
heavy water
ideal gas
Gases
nuclear spin
partitions
Temperature
Electron energy levels
Specific heat
temperature
Enthalpy
oceans
Entropy
enthalpy
energy levels
specific heat
entropy
Oxygen
Molecules
Water

ASJC Scopus subject areas

  • Chemistry(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Recommended ideal-gas thermochemical functions for heavy water and its Substituent isotopologues. / Simkoacute;, Irén; Furtenbacher, T.; Hruby, Jan; Zobov, Nikolai F.; Polyansky, Oleg L.; Tennyson, Jonathan; Gamache, Robert R.; Szidarovszky, Tamás; Dénes, Nóra; Császár, A.

In: Journal of Physical and Chemical Reference Data, Vol. 46, No. 2, 023104, 01.06.2017.

Research output: Contribution to journalArticle

Simkoacute;, I, Furtenbacher, T, Hruby, J, Zobov, NF, Polyansky, OL, Tennyson, J, Gamache, RR, Szidarovszky, T, Dénes, N & Császár, A 2017, 'Recommended ideal-gas thermochemical functions for heavy water and its Substituent isotopologues', Journal of Physical and Chemical Reference Data, vol. 46, no. 2, 023104.
Simkoacute;, Irén ; Furtenbacher, T. ; Hruby, Jan ; Zobov, Nikolai F. ; Polyansky, Oleg L. ; Tennyson, Jonathan ; Gamache, Robert R. ; Szidarovszky, Tamás ; Dénes, Nóra ; Császár, A. / Recommended ideal-gas thermochemical functions for heavy water and its Substituent isotopologues. In: Journal of Physical and Chemical Reference Data. 2017 ; Vol. 46, No. 2.
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