Dynamic interactions in hydrogen-bonded systems

A theoretical model is presented for the X–H/X–D stretching vibrations in weak and moderately strong hydrogen-bonded systems. The model is based on vibronic-type couplings between high and low frequency modes in hydrogen bridges and Davydov interactions. It allows calculation of energy and intensity distributions in the infrared spectra of hydrogen-bonded systems. The effect of deuterium/hydrogen substitution on the spectra and the temperature effect are explained. Comparison between experimental and theoretical spectra is presented for several systems with hydrogen bonds, crystalline, liquid and gaseous. q 2004 Elsevier B.V. All rights reserved.