A theoretical investigation of single orbital relaxation energy contributions accompanying core ionization of N 2

Abstract

Non-empirical LCAO MO SCF calculations within the Hartree—Fock formalism have been used to investigate the variation of binding energies and relaxation energies consequent upon core ionization as a function of bond-length variation and applied electric field for the nitrogen molecule. Single orbital contributions to the total relaxation energies are presented, and are shown to give considerable insight into the electronic reorganization processes accompanying core ionization. Comparison is made throughout with results obtained in a previous study of the isoelectronic species CO. An investigation of the effect of an electric field on the potential energy surfaces of ground and core hole states, as evidenced by band profile analyses, is also considered.