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Definitive Ideal-Gas Thermochemical Functions of the (H2O)-O-16 Molecule
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SYSNO ASEP 0472290 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Definitive Ideal-Gas Thermochemical Functions of the (H2O)-O-16 Molecule Author(s) Furtenbacher, T. (HU)
Szidarovszky, T. (HU)
Hrubý, Jan (UT-L) RID, ORCID
Kyuberis, A. A. (RU)
Zobov, N. F. (RU)
Polyansky, O. L. (GB)
Tennyson, J. (GB)
Császár, A. G. (HU)Number of authors 8 Article number 043104 Source Title Journal of Physical and Chemical Reference Data - ISSN 0047-2689
Roč. 45, č. 4 (2016)Number of pages 14 s. Language eng - English Country US - United States Keywords ideal-gas thermochemical quantities ; ortho- and para-H2 16O ; partition function Subject RIV BJ - Thermodynamics R&D Projects GA16-02647S GA ČR - Czech Science Foundation (CSF) Institutional support UT-L - RVO:61388998 UT WOS 000390457200004 DOI 10.1063/1.4967723 Annotation A much improved temperature-dependent ideal-gas internal partition function, Qint(T), of the H2 16O molecule is reported for temperatures between 0 and 6000 K. Determination of Qint(T) is principally based on the direct summation technique involving all accurate experimental energy levels known for H2 16O (almost 20 000 rovibrational energies including an almost complete list up to a relative energy of 7500 cm−1), augmented with a less accurate but complete list of first-principles computed rovibrational energy levels up to the first dissociation limit, about 41 000 cm−1 (the latter list includes close to one million bound rovibrational energy level). Partition functions are developed for ortho- and para-H2 16O as well as for their equilibrium mixture. Based on the high-accuracy Qint(T) and its first two moments Gibbs energy, enthalpy, entropy, and isobaric heat capacity are obtained. 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 2017
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