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

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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.