Definitive Ideal-Gas Thermochemical Functions of the (H2O)-O-16 Molecule

0472290 - ÚT 2017 RIV US eng J - Journal Article
Furtenbacher, T. - Szidarovszky, T. - Hrubý, Jan - Kyuberis, A. A. - Zobov, N. F. - Polyansky, O. L. - Tennyson, J. - Császár, A. G.
Definitive Ideal-Gas Thermochemical Functions of the (H2O)-O-16 Molecule.
Journal of Physical and Chemical Reference Data. Roč. 45, č. 4 (2016), č. článku 043104. ISSN 0047-2689. E-ISSN 1529-7845
R&D Projects: GA ČR(CZ) GA16-02647S
Institutional support: RVO:61388998
Keywords : ideal-gas thermochemical quantities * ortho- and para-H2 16O * partition function
Subject RIV: BJ - Thermodynamics
Impact factor: 4.204, year: 2016
http://aip.scitation.org/doi/pdf/10.1063/1.4967723

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.
Permanent Link: http://hdl.handle.net/11104/0269790