Self‐Consistent Local Orbitals for Silver Halide Crystals

Self‐consistent local orbitals are reported for the crystals AgF, AgCl, and AgBr. The formalism of Adams and Gilbert, expanded to first order in overlap, is used. All relativistic effects are neglected. Only small changes in the Ag+ one‐electron wavefunctions are found in going from the ion to the solid‐state local orbitals but large changes are observed in the halide wave functions. Changes in the ion local orbitals and the surrounding environment are traced during the self‐consistency process.