The Silver Halides: A Localized Molecular Orbital Treatment-III*

Abstract

This paper illustrates a possible approach to the empirical description of bonding in the silver halide solid states. ~n LCAO-MO treatr:tentof the localized bonding unit corresponding to the first co-ordination sphere about each silver atom is employed. Approximations and assumptIOns required by this treatment are discussed. The model is parameterized to be consistent ;Nlth bond energies, from Born-Haber cycle data, absorption band edges and electronegativities, as ionization potential differences, for the structures considered. The results of the calculations are compared to lattice parameters photoelectron spectroscoPic energy levels and known surface characteristics.

Notes

For papers I and II in this series, see ref’s 4 and 5 respectively. This paper is contribution no. 859 from the Central Research Laboratories, 3M Co.; the permission of the management of 3M Co. to publish this work is hereby gratefully acknowledged.