A new method of calculation of internuclear distances in molecules and crystals

It was shown that the earlier derived equation for calculation of the lattice energy of ionic crystals contains a term that can characterize the radius of the overlap region of the electron clouds of interacting atoms. On this basis, simple and rather exact formulas were derived for the calculation of internuclear distances in crystals and molecules. The error of calculation R ₁₂ is from 1.2% (for crystalline Group IA metal halides) to 3.8–5.7% (for various gaseous molecules). The coordination of ions was shown to be essential for determining internuclear distances. The adequacy of the Stuart-Briegleb model of molecular structure was confirmed.