Analysis of the major Auger transitions in CO andCO2with the use of the self-consistent-fieldXαmultiple-scattering method

Abstract

The two-hole final-state binding energies for the major Auger transitions in CO and ${\mathrm{CO}}_{2}$ are calculated with the use of the self-consistent-field $X\ensuremath{\alpha}$ multiple-scattering (SCF-$X\ensuremath{\alpha}$-MS) method. A simple modification of Slater's transition-state approach is used, and the results give essentially the same degree of agreement with experiment as more first-principles Hartree-Fock methods. The relative transition intensities for the $\mathrm{C}(\mathrm{KVV})$ and the $\mathrm{O}(\mathrm{KVV})$ spectra are calculated and compared both with experimental measurements and Hartree-Fock calculations. The utility of the method lies in the ease to which it can be applied to more-complex systems such as large molecules and clusters of atoms simulating molecules absorbed on surfaces.