MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS OF THE VERTICALK-SHELL EXCITATION SPECTRUM OF DI-FLUORO-SILANE

The MRD-CI method is applied in the calculations of the vertical K-she ll excitation spectrum of di-fluoro-silane: the chemical composition o f the K-shell excited states at the ground state geometry of di-fluoro -silane is analyzed and compared to that of the corresponding states i n silane and mono-fluoro-silane. it is shown how consecutive fluorinat ion affects the chemical composition and the energies of the various K -shell excited states relative to their K-shell ionization edge. The g round state energy is calculated at SCF and CI level and compared to a previous study. The applicability of the dipole approximation for the calculation of the absorbed intensities in this energy range is exami ned on the basis of qualitative arguments as well as on that of quanti tative results for di-fluoro-silane.