Outer-Shell Overlap Integrals as a Function of Distance for Halogen—Halogen, Halogen—Alkali, and Alkali—Alkali Ions in the Alkali Halide Lattices
Abstract
The outer s- and p-electron overlap integrals involving ns, npσ, and npπ orbitals have been computed for all combinations of ion pairs in all of the alkali halide lattices. The free-ion closed-shell Hartree—Fock wavefunctions were used in all calculations. The halogen—alkali (H—M) overlaps are listed at the equilibrium internuclear distances. The halogen—alkali (H—M), halogen—halogen (H-H), and alkali—alkali (M—M) overlap integrals were computed at several internuclear distances and were found to follow the exponential form Sab=A exp(—rab/ρ). Values of A and ρ are listed for all combinations of overlaps in the alkali halides.
Various convenient combinations of sums of squares of overlaps are also given as a function of distance for all the combinations in the alkali halide lattices.- Publication:
-
Journal of Chemical Physics
- Pub Date:
- August 1965
- DOI:
- 10.1063/1.1696846
- Bibcode:
- 1965JChPh..43..795H