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Effect of Deuteration on the Davydov Splitting and on the Shape of the Absorption Band of OH Stretching Vibrations in Alcohol Monocrystals
Author(s) -
Mikhailov I. D.,
Savelev V. A.,
Sokolov N. D.,
Bokii N. G.
Publication year - 1973
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220570230
Subject(s) - deuterium , crystal (programming language) , molecule , absorption (acoustics) , hydrogen bond , absorption band , chemistry , impurity , alcohol , molecular vibration , hydrogen , absorption spectroscopy , crystallography , analytical chemistry (journal) , materials science , atomic physics , optics , organic chemistry , physics , computer science , composite material , programming language
A theoretical investigation has been made of the dependence of the shape and breadth of the absorption band for stretching vibrations v OH in hydrogen bonds of an alcohol crystal on the concentration of an isotopic impurity. It is shown that the structure of the VOH band is caused by Davydov splitting. The local mode frequencies arising on deuteration of an individual alcohol molecule are calculated using the Green's function method and the introuction of such impurity molecules into the crystal is found to lead to an effective disintegration of the hydrogen‐bonded chain to shorter chains. A method is proposed of constructing the absorption v OH band contour. The v OH absorption band contour is constructed for various concentrations of deuterated molecules under the assumption of their random distribution. The splitting of the v OH doublet decreases with increasing concentration of deuterated molecules, owing to the effective decrease of the lengths of the chain formed by hydrogen bonds in an alcohol crystal.