Chemical Bond. II. A One-Dimensional Approach to the Energetics and Ionic Character

Abstract

One‐dimensional counterparts of atomic bonding orbitals are given which allow, in the LCAO method, calculation of binding energies and electronic distributions for single bonds between atoms of various electronegativities. The bond energies and ionic characters so calculated are shown to be in satisfactory agreement with the values observed for a number of bonds. Predictions are then made of the ionic character of a bond as a function of electronegativity difference and bond length. The potential usefulness of the approach is stressed in terms of the simplicity of the model and of the calculations and the essential correctness of the theoretical results.