The O — H --- O bond stretching vibrations in crystals ^*

¹ Department of Mathematics and Physics, P.0. Box 20 473, Savannah State College, Savannah, Georgia 31404, USA.) and A. DANTI (***). (Department of Chemistry, Texas A and M University, College Station, Texas 77843, USA.
² , France.

Abstract

The bond stretching force constants and the frequencies of the 0 — H --- bonds in selected crystals where precise experimental determinations of the hydrogen positions by diffraction methods are available, were calculated theoretically by making use of the LIPPINCOTT-SCHROEDER potential function. Experiments in the medium and far infrared regions (100-700 cm^-1) on these crystals were carried out to locate the hydrogen bond stretching frequencies. These data along with the RAMAN Spectral data, collected from the literature as well as from our experiments, are discussed in relation to the calculated frequencies. These frequencies and force constants were also calculated on this model as a function of 0 — H --- O bond lengths between the limits 2.4 to 3.0 Â and in intervals of 0.1 A. These results are presented in the form of a table which may be used to approximately determine these quantities as function of bonded distance. The experimental results show that the potential function used seems to be satisfactory in predicting the hydrogen bond stretching frequencies.