A theoretical investigation of the electric field dependence of core ionization phenomena in carbon monoxide

Abstract

The influence of an applied electric field on core binding and relaxation energies accompanying core ionization has been theoretically investigated by means of non-empirical LCAO MO SCF calculations within the ASCF formalism, on a simple prototype molecule (carbon monoxide). Single orbital contributions to the total relaxation energies, together with Mulliken population analyses and density difference contours, are presented. Investigations of the effect of an electric field on shake-up transitions, and potential energy surfaces, as evidenced by band profile analysis, are also considered.