Upper and lower bounds to partition functions for molecules with double minimum potentials
作者： J. Gronholz , W. Witschel
DOI: 10.1016/0301-0104(78)80004-4
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摘要: Abstract Upper and lower bounds to the vibrational partition function q for molecules with double minimum potentials are derived. Both exact (Gibbs-Bogoliubov) upper (Golden-Thompson) bound evaluated analytically harmonic oscillator perturbed symmetrically or asymmetrically by a gaussian barrier. For quadratic-quartic only can be analytically, whereas leads strongly divergent series resisting conventional surnmability techniques. In this case classical is used as an bound.
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