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Definitive Ideal-Gas Thermochemical Functions of the (H2O)-O-16 Molecule
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SYSNO ASEP 0472290 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Definitive Ideal-Gas Thermochemical Functions of the (H2O)-O-16 Molecule Tvůrce(i) 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)Celkový počet autorů 8 Číslo článku 043104 Zdroj.dok. Journal of Physical and Chemical Reference Data - ISSN 0047-2689
Roč. 45, č. 4 (2016)Poč.str. 14 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova ideal-gas thermochemical quantities ; ortho- and para-H2 16O ; partition function Vědní obor RIV BJ - Termodynamika CEP GA16-02647S GA ČR - Grantová agentura ČR Institucionální podpora UT-L - RVO:61388998 UT WOS 000390457200004 DOI https://doi.org/10.1063/1.4967723 Anotace 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. Pracoviště Ústav termomechaniky Kontakt Marie Kajprová, kajprova@it.cas.cz, Tel.: 266 053 154 ; Jana Lahovská, jaja@it.cas.cz, Tel.: 266 053 823 Rok sběru 2017
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