Temperature-dependent ideal-gas internal partition function and thermochemical functions were calculated based on the direct summation technique involving all accurate experimental, so-called MARVEL energy levels for the given molecule.
Release date: 2016
Official article:
Definitive Ideal-Gas Thermochemical Functions of the H216O Molecule
Tibor Furtenbacher; Tamás Szidarovszky; Jan Hrubý; Aleksandra A. Kyuberis; Nikolai F. Zobov; Oleg L. Polyansky; Jonathan Tennyson; Attila G. Császár
J. Phys. Chem. Ref. Data 45, 043104 (2016)
DOI of the article: https://doi.org/10.1063/1.4967723
PDF of the article: 2016_Furtenbacher_JPCRD.45.043104.pdf
Data:
Partition functions: H216O_partitionFunctions.txt
Partition functions without unbound: H216O_partitionFunctions_withoutUnbound.txt
Thermochemical functions: H216O_thermochemicalFunctions.txt
Thermochemical functions without unbound: H216O_thermochemicalFunctions_withoutUnbound.txt
Read Me: readMe_H216O.txt
Release date: 2017
Official article:
Recommended Ideal-Gas Thermochemical Functions for Heavy Water and its Substituent Isotopologues
Irén Simkó; Tibor Furtenbacher; Jan Hrubý; Nikolai F. Zobov; Oleg L. Polyansky; Jonathan Tennyson; Robert R. Gamache; Tamás Szidarovszky; Nóra Dénes; Attila G. Császár
J. Phys. Chem. Ref. Data 46, 023104 (2017)
DOI of the article: https://doi.org/10.1063/1.4983120
PDF of the article: D2O_MARVEL.pdf
Data:
D216O ortho and para_partition functions: D216O_ortho_para_partition_functions.txt
D216O partition functions: D216O_partition_functions.txt
D216O thermochemical functions: D216O_thermochemical_functions.txt
D217O ortho and para_partition functions: D217O_ortho_para_partition_functions.txt
D217O partition functions: D217O_partition_functions.txt
D217O thermochemical functions: D217O_thermochemical_functions.txt
D218O ortho and para_partition functions: D218O_ortho_para_partition_functions.txt
D218O partition functions: D218O_partition_functions.txt
D218O thermochemical functions: D218O_thermochemical_functions.txt
Heavy water Q and Cp: heavyWater_Q_Cp.txt
Read Me: readMe_D2XXO.txt
Release date: 2016
Official article:
EXPERIMENTAL ENERGY LEVELS AND PARTITION FUNCTION OF THE 12C2 MOLECULE
Tibor Furtenbacher, István Szabó, Attila G. Császár, Peter F. Bernath, Sergei N. Yurchenko, and Jonathan Tennyson
Astrophys. J. Suppl. 224, 44 (2016)
DOI of the article: https://doi.org/10.3847/0067-0049/224/2/44
PDF of the article: 2016_Furtenbacher_APJS.224.44_C2.pdf
Data:
Partition functions and Cp: C2_Q_Cp.txt
Release date: 2019
Official article:
MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra and Definitive Ideal-Gas Thermochemistry of the 16O2 Molecule
Tibor Furtenbacher; Mátyás Horváth; Dávid Koller; Panna Sólyom; Anna Balogh; István Balogh; Attila G. Császár
J. Phys. Chem. Ref. Data 48, 023101 (2019)
DOI of the article: https://doi.org/10.1063/1.5083135
PDF of the article: O2_MARVEL.pdf
Data:
Partition functions: O2_partitionfunctions.txt
Thermochemical functions: O2_thermochemicalfunctions.txt