Semiempirical Treatment of the Hydrogen Bond

Abstract

A semiempirical treatment of the hydrogen bond based on a slightly modified Lippincott-Schroeder potential has been used to construct potential surfaces for simultaneous hydrogen and oxygen motion in OH···O hydrogen bonds. The resulting potential curves have been used to interpret the changes in infrared spectra and in lattice dimensions in H-bonded crystals on deuteration. The ferroelectricity of KH2PO4 is also discussed.