Configuration interaction calculations of the satellite peaks in the X-ray photoelectron (ESCA) spectra of H2O, N2, CO, C3O2 and Ni(CO)4

Abstract

Configuration interaction calculations of the excited states of core hole ions observed as satellite structure in X-ray photoelectron (ESCA) spectra, are described. The wavefunctions for these excited states are expanded in configurations constructed from single excitations from the restricted Hartee–Fock core hole wavefunction. The results of these calculations are compared with the detailed satellite structure available for N₂ and for the C(1s) hole state of CO, and with the more poorly resolved data for H₂O, C₃O₂ and Ni(CO)₄. We conclude that such calculations provide a promising method of interpreting these spectra.