ENSEMBLES OF HYDROGEN-BONDS IN LIQUIDS, ICE NUCLEI, AND IN COMPUTER MODELING

In terms of the fluctuation conception of hydrogen bonding, a scheme for forming spectral contours of stretching vibrations has been proposed relating the shapes of the contour envelopes with a continuum of H-bond potential curves, the parameters of the curves being determined by the structure of local environments and by multi-particle interactions. On the assumption of a functional relationship between νAH and ReA⋯B, an analytical expression for the description of spectral band shapes has been obtained which satisfies the empirical correlation between the band maximum shift and band broadening in the range of complexes with growing H-bond strength. The peculiarities of the temperature transformation of infrared and Raman spectra of liquid water have been analyzed. The role of hydrogen bonds in the formation of ice nuclei on crystalline substrate surfaces has been considered. © 1990.