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

Abstract

The evaluation of partition functions for triatomic molecules undergoing large-amplitude bending vibrations is discussed. It was supposed that the needed molecular structure data were obtained by means of ab initio calculations. Special attention is paid to the coupling between the bending and stretching modes and the interplay between bending motions and rotations. An appropriate scheme for variational computation of the energy levels is developed. Copyright 2011 (CC) SCS.