IR ν s (XH) Absorption band shape of H-bonded complex in condensed media. II. Numerical calculations of the profiles

Abstract

The IR absorption band profiles of H-bonded complexes in the spectral range 600–3600 cm −1 have been calculated in terms of the theory presented in the accompanying paper. We have considered the IR band profiles as a function of strength of the H-bond, the influence of the environment on the band shape and the effect of fluctuations of the energy potential well, in which the vibrational transition of the ν s(XH) mode occurs.