Self-Consistent-Field Calculations of Bound Electron Pairs in Dielectric Media

Abstract

The potential for an electron trapping center in a dielectric medium is constructed by a multipole expansion and the effect of electronic polarization of the dielectric included in the electron adiabatic approximation. The Hartree—Fock equations are converted to a set of difference equations, which are solved by a matrix method. For a series of alkali halides, the calculated F and F′ centers s—p excitation energies are generally within 20% of the observed values. Calculations are carried out for the one- and two-electron cavity and one-electron positive-ion trapping centers in liquid ammonia. Calculated heats of solution, pairing energies, and s—p excitation energies are compared with experimental results.