Simkoacute, I;
Furtenbacher, T;
Hruby, J;
Zobov, NF;
Polyansky, OL;
Tennyson, J;
Gamache, RR;
... Cśaszár, AG; + view all
(2017)
Recommended ideal-gas thermochemical functions for heavy water and its Substituent isotopologues.
Journal of Physical and Chemical Reference Data
, 46
(2)
, Article 023104. 10.1063/1.4983120.
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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, D216O, D217O, and D218O, 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.
Type: | Article |
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Title: | Recommended ideal-gas thermochemical functions for heavy water and its Substituent isotopologues |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1063/1.4983120 |
Publisher version: | http://dx.doi.org/10.1063/1.4983120 |
Language: | English |
Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
Keywords: | bound and unbound states; heavy water; ideal-gas thermochemical quantities; nuclear motion theory; partition function |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
URI: | https://discovery.ucl.ac.uk/id/eprint/1561650 |
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