The hindered rotor density-of-states interpolation function
Richard B. McClurg, Richard C. Flagan, William A. Goddard III
1997J. Chem. Phys., 106(16), 6675-6680220cited
Abstract
We construct an approximation to the partition function for hindered rotors based entirely on their asymptotic behavior and no fitting parameters. The approximant is shown to be quite accurate in all temperature ranges. Explicit auxiliary functions are derived for the Helmholtz free energy, internal energy, heat capacity, and entropy. We apply this function to estimating the heat capacity and unimolecular dissociation rate for ethane.
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McClurg, R. B., Flagan, R. C., & III, W. A. G. (1997). The hindered rotor density-of-states interpolation function. *J. Chem. Phys.*, *106*(16), 6675-6680. https://doi.org/10.1063/1.473664