Molecular orbital studies of the hydrogen bond

Abstract

Extended Hückel and CNDO/2 molecular orbital methods have been employed to examine a variety of intermolecular and intramolecular hydrogen bonds including the symmetric bonds in the bifluoride and maleate ions. These molecular orbital methods provide valuable information on the dissociation energies, charge densities, bond orders, and dipole moments. The CNDO/2 method gives realistic double minimum potentials for the proton in the asymmetric hydrogen bonds and a single minimum potential in the bifluoride and maleate ions.