An approximation for hindered rotor state energies a,b,* a,b

Barker, J., and C. N. Shovlin (2004), An approximation for hindered rotor state energies a,b,* a,b, Chemical Physics Letters, 383, 203-207, doi:10.1016/j.cplett.2003.11.024.

A method suggested by Troe [J. Chem. Phys. 66 (1977) 4758] for estimating hindered internal rotation state energies is first evaluated and then extended by including anharmonic terms and introducing a smooth switching function. Comparisons between calculated thermodynamic functions and exact results [J. Chem. Phys. 10 (1942) 428] show that the extended method is greatly improved and performs at a level comparable to other approximate methods, but without their drawbacks. The extended method is very useful for calculating the densities of states and partition functions needed for reaction rate theories.

[this paper did not cite NASA: I can't figure out how to delete the paper from the server. -JRB]

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Upper Atmosphere Research Program (UARP)