Partition functions and equilibrium constants for diatomic molecules and atoms of astrophysical interest. (2016)
Keywords :
molecular data - atomic data
Abstract:Partition functions and dissociation equilibrium constants are presented for 291 diatomic molecules for temperatures in the range from near absolute zero to 10000K, thus providing data for many diatomic molecules of astrophysical interest at low temperature. The calculations are based on molecular spectroscopic data from the book of Huber and Herzberg with significant improvements from the literature, especially updated data for ground states of many of the most important molecules by Irikura. Dissociation energies are collated from compilations of experimental and theoretical values. Partition functions for 284 species of atoms for all elements from H to U are also presented based on data collected at NIST. The
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The results and input data are presented in the following files.
Table 1 contains dissociation energies from the literature, and final
adopted values, for 291 molecules. The literature values are from the
compilations of Huber & Herzberg (1979, Constants of Diatomic
Molecules (Van Nostrand Reinhold), Luo (2007, Comprehensive Handbook
of Chemical Bond Energies (CRC Press)) and G2 theory calculations of
Curtiss et al. (1991, J. Chem. Phys., 94, 7221).
Table 2 contains the input data for the molecular calculations
including adopted dissociation energy, nuclear spins, molecular
spectroscopic constants and their sources. There are 291 files, one
for each molecule, labelled by the molecule name. The various
molecular spectroscopic constants are as defined in the paper.
Table 4 contains the first, second and third ionisation energies for
all chemical elements from H to U. The data comes from the CRC
Handbook of Chemistry and Physics (Haynes, W.M. 2010, CRC Handbook of
Chemistry and Physics, 91st edn. (CRC Press, Taylor and Francis
Group)).
Table 5a contains a list of keys to bibliographic references for the
atomic energy level data that was extracted from NIST Atomic Spectra
Database and used in the present work to compute atomic partition
functions. The citation keys are abbreviations of the full
bibliographic references which are made available in Table 5b in
BibTeX format.
Table 5b contains the full bibliographic references for the atomic
energy level data that was extracted from the NIST Atomic Spectra
Database.
Table 6 contains tabulated partition function data as a function of
temperature for 291 molecules.
Table 7 contains tabulated equilibrium constant data as a function of
temperature for 291 molecules.
Table 8 contains tabulated partition function data as a function of
temperature for 284 atoms and ions.
The paper should be consulted for further details.
P.S. Barklem, paul.barklem@physics.uu.se, Uppsala University R. Collet, Aarhus University
