A computational study of the F--F-interionic potential

This letter presents the results of calculations of the interaction energy of two F- ions using both Hartree-Fock (IBMOL V) and semiempirical (CNDO/2) methods. It is confirmed that the magnitude of this interaction has previously been underestimated by fits to macroscopic crystal data. Good fits to a Born-Mayer form of the potential are obtained when monopole-monopole electrostatic terms have been subtracted from the calculated points with the potential for the IBMOL V points being V=1808*exp (-r/0.2930) eV, where r is the internuclear separation in AA.