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The evaluation of partition functions for triatomic molecules under- going large-amplitude bending vibrations is discussed. It was supposed that the needed molecular structure data were obtained by means of ab initio calcula- tions. Special attention is paid to the coupling between the bending and stretch- ing modes and the interplay between bending motions and rotations. An appro- priate scheme for variational computation of the energy levels is developed.

journal of the serbian chemical society

On the relationship between molecular spectroscopy and statistical mechanics: Calculation of partition functions for triatomic molecules undergoing large-amplitude bending vibrations