Refined diatomic partition functions. I - Calculational methods and H2 and CO results

Details Refined diatomic partition functions. I - Calculational methods and H2 and CO results Refined diatomic partition functions. I - Calculational methods and H2 and CO results

Aug 1987

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1987a%26a...182..348i&link_type=abstract

Astronomy and Astrophysics (ISSN 0004-6361), vol. 182, no. 2, Aug. 1987, p. 348-358.

Statistics

Computation

23

Carbon Monoxide, Computational Astrophysics, Diatomic Molecules, Hydrogen, Partitions (Mathematics), Stellar Atmospheres, Abundance, Atomic Energy Levels, Convective Flow, Error Analysis, Functions (Mathematics)

Scientific paper

A new partition function approximation is derived that corrects the Tatum approximation for a number of effects including first order centrifugal distortion. This new approximation reduces the H2 partition function errors from 6% to 2% and the CO partition function errors from 1% to 0.004% at 4000K. The most accurate partition functions of H2 and CO are calculated using direct energy summation methods. From 1000 to 9000K the maximum systematic errors of these calculations are estimated to be 0.01% in the partition function, 0.1% in the related contribution to the internal energy, and 1% in the related contribution to the specific heat at constant volume. These standards of accuracy are maintained in polynomial fits to the H2 and CO partition functions.

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