Recommended Ideal-Gas Thermochemical Functions for Heavy Water and its Substituent Isotopologues

0481365 - ÚT 2018 RIV US eng J - Článek v odborném periodiku
Simkó, I. - Furtenbacher, T. - Hrubý, Jan - Zobov, N. F. - Polyansky, O. L. - Tennyson, J. - Gamache, R. R. - Szidarovszky, T. - Dénes, N. - Császár, A. G.
Recommended Ideal-Gas Thermochemical Functions for Heavy Water and its Substituent Isotopologues.
Journal of Physical and Chemical Reference Data. Roč. 46, č. 2 (2017), č. článku 023104. ISSN 0047-2689. E-ISSN 1529-7845
Grant CEP: GA ČR GA16-02647S
Institucionální podpora: RVO:61388998
Klíčová slova: heavy water * ideal-gas thermochemical functions * partition function
Obor OECD: Thermodynamics
Impakt faktor: 3.510, rok: 2017

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.
Trvalý link: http://hdl.handle.net/11104/0278073