Ab initio calculations concerning core Auger shifts in some silicon compounds

Abstract

Ab initio LCAO MO SCF calculations within the spin unrestricted Hartree–Fock formalism have been performed on SiH₄, SiH₃F, SiH₂F₂ and CH₃SiH₃ molecules, their Si 1s*, 2s* and 2p* core hole states, the double 2s** core hole states and the isoelectronic equivalent core P⁺ and S²⁺ cations. The results are used to discuss shifts in KL₁L₁ Auger energies in terms of hole state calculations, orbital energies and the equivalent cores method. There is good agreement between the methods. Shifts in core electron binding energies have also been calculated and indicate that experimental shifts are overestimated.