Chemical Bond. III. A One-Dimensional Theory of the Energetics and Ionic Character of the Hydrogen Bond

Abstract

The bond properties of a first row element bonded to a hydrogen atom are calculated from one‐dimensional counterparts of the atomic orbitals. The potential energy function and the ionic character are found to be correctly predicted. The hydrogen bond system O–H···O is described by means of the same atomic wave functions. The potential energy of the system is obtained for various positions of the hydrogen atom. Predicted properties are in good agreement with experiment. The existence of a second potential minimum is indicated. The contributions of the resonating structures of the system are obtained and are shown to lead to the observed value of dμ/dr for the hydrogen bonded OH system.