BONDING IN POLYHALOGENS

The bonding in interhalogen compounds, polyhalide ions, and positively charged polyhalogen ions is described by the use of a modified Hückel theory in which the electrostatic interaction of the net charges on the atoms and the self-energy of the atoms (including core electrons) as a function of their charges are taken into account. As basis functions only p functions of the valence shell are used. The theory is very simple and contains only one adjustable parameter. The calculated charges, bond orders, and energies are in good agreement with experimental nqr results, bond lengths, stabilities, and spectra. © 1969, American Chemical Society. All rights reserved.