CNDO/2 study of some polyvalent iodine compounds. I. Negative ions

Abstract

A study has been made of the bonding of some negative polyvalent iodine ions by means of CNDO/2 molecular orbital calculations. The theoretical equilibrium geometries, harmonic force constants, nuclear quadrupole coupling constants and charge distributions have been calculated. The results tend to confirm the Pimentel theory of bonding, whereby iodine achieves its polyvalence through the delocalization of electrons in the molecular orbital composed of the bonding p-orbitals of the atoms in the ions.