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Partition Function and the Level Density of the Hindered Rotor

W. Witschel
C. Hartwigsen
Journal / Anthology

Chemical Physics Letters
Year: 1997
Volume: 273
Issue: 5-6
Page range: 304-310

Mathematica 3.0 is used for calculating the eigenvalues, partition function and level density of the hindered rotor by solving the appropriate Mathieu equation. An independent approach is the steepest-descent approximation for the level density. The necessary precise partition function is provided by the Wigner-Kirkwood approximation in order n4. The methods agree, thus solving the problem of level density in reaction kinetics.

*Science > Chemistry