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Calculations of partition functions for internal rotation of molecules

  • Elementary Physicochemical Processes
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Abstract

A simple numerical method for calculations of torsional energy for barriers of arbitrary forms was suggested. Within the framework of the Wigner-Kirkwood approximation, an analytic equation was derived for the partition function of a hindered top, which was used for interpretation and a comparison with numerically exact results.

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Authors and Affiliations

  1. Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russia

    M. L. Strekalov

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  1. M. L. Strekalov
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Correspondence to M. L. Strekalov.

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Original Russian Text © M.L. Strekalov, 2010, published in Khimicheskaya Fizika, 2010, Vol. 29, No. 3, pp. 27–32.

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Strekalov, M.L. Calculations of partition functions for internal rotation of molecules. Russ. J. Phys. Chem. B 4, 198–202 (2010). https://doi.org/10.1134/S199079311002003X

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  • DOI: https://doi.org/10.1134/S199079311002003X

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