Outer Shell Overlap Integrals for Some Silver Halide Crystals

Abstract

Outer shell overlap matrix elements involving ns, npσ, npπ, ndσ, ndπ, and ndδ orbitals have been calculated for the three NaCl structured silver halides AgF, AgCl, and AgBr. Hartree-Fock-Roothaan wave-functions have been used in all calculations. The overlaps have been calculated for first (halogen-silver), second (halogen-halogen and silver-silver), and third (halogen-silver) neighbors at various internuclear separations. The exponential type variation of overlap with internuclear separation suggested by Hafemeister and Flygare has been utilized.