Abstract
Multiple scattering Xα calculations were performed to compute the valence ionization potentials of SiH3F and SiH2F2, with the aim to investigate the effect of different geometrical parameters. The results show that the ordering of the valence levels does not depend on the choice of these parameters, so that MS-Xα calculation may be confidently used in assigning photoelectron spectra.
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De Alti, G., Decleva, P. & Sgamellotti, A. An analysis of the partition of the molecular space in the SCF-MS-Xα method: Calculations of the valence ionization potentials of SiH3F and SiH2F2 . Theoret. Chim. Acta 50, 81–85 (1978). https://doi.org/10.1007/BF00552497
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DOI: https://doi.org/10.1007/BF00552497