Outerhyphen;Shell Overlap Integrals as a Function of Distance for Halogenmdash;Halogen, Halogenmdash;Alkali, and Alkalimdash;Alkali Ions in the Alkali Halide Lattices

摘要

The outershyphen; andphyphen;electron overlap integrals involvingns, npsgr;, andnppgr;orbitals have been computed for all combinations of ion pairs in all of the alkali halide lattices. The freehyphen;ion closedhyphen;shell Hartreemdash;Fock wavefunctions were used in all calculations. The halogenmdash;alkali (Hmdash;M) overlaps are listed at the equilibrium internuclear distances. The halogenmdash;alkali (Hmdash;M), halogenmdash;halogen (Hsngbnd;H), and alkalimdash;alkali (Mmdash;M) overlap integrals were computed at several internuclear distances and were found to follow the exponential formSab=Aexp(mdash;rab/rgr;). Values ofAand rgr; 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.