화학공학소재연구정보센터
Journal of Chemical Physics, Vol.106, No.16, 6675-6680, 1997
The Hindered Rotor Density-of-States Interpolation Function
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.