XαMT-SW Calculation of X-Ray Excitation, Ionization, and Auger Electron Energies in SiH4, SiF4and SiCl4

Abstract

The multiple scattering Xα_MT model has been applied to the molecules SiH₄, SiF₄ and SiCl₄ to calculate core and valence shell ionization potentials, Auger electron energies, Kα transition energies and X-ray excitation energies. The transition state calculations of valence electron binding energies show satisfactory agreement with measured values. The calculated shifts in core electron binding energies and Auger electron energies indicate, that theoretical values are slightly higher than expected. Experimental and calculated transition state 2p excitation energies are in good agreement. From an analysis of charge fractions of the spheres assignments of Rydberg and valence-type terminating orbitals are given.