Electronic Structures of Polyatomic Molecules. VIII. Ionization Potentials

Abstract

Observed and predicted values for ionization potentials of nonbonding electrons are compared, and the differences attributed mainly to charge-transfer effects. Multiplet interval and other criteria are cited as evidence that assumed nonbonding orbitals are really such, i.e., that they are effectively localized and interact little with other orbitals. The prediction of ionization potentials for bonding and antibonding electrons is also discussed. The present paper grows, in part, from suggestions of Price as to the effects of dipole fields on ionization potentials.