Simkoacute, I; Furtenbacher, T; Hruby, J; Zobov, NF; Polyansky, OL; Tennyson, J; Gamache, RR; ... Cśaszár, AG; + view all Simkoacute, I; Furtenbacher, T; Hruby, J; Zobov, NF; Polyansky, OL; Tennyson, J; Gamache, RR; Szidarovszky, T; Dénes, N; Cśaszár, AG; - view fewer (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.

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