Theoretical investigation of the sulphur K-LL auger energies and chemical shifts in a series of sulphur compounds |
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Authors: | Giannoula Theodorakopoulos Imre G. Csizmadia Michael A. Robb |
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Affiliation: | Department of Chemistry University of Toronto, Toronto, Canada M5S 1A1;Department of Chemistry, Queen Elizabeth College, London W8 7AH, UK |
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Abstract: | Two series of investigations are reported on LL double-hole states of molecules containing sulphur. First the results on the LL double ionization potentials and K-LL Auger energies of H2S and SO2 show that the use of a frozen-orbital approximation is preferable to SCF methods for calculation of chemical shifts in K-LL Auger energies and LL ionization potentials. Secondly chemical shifts of K-LL Auger energies of a series of model molecules H2S, H2SO4, H4SO2 and H2SO2 are correlated with the formal oxidation state of sulphur. This correlation gives a shift of 12 eV in Auger energy per formal charge on sulphur. |
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Keywords: | Present address Theoretical Chemistry institute. The National Hellenic Research Foundation Athens 501/1 Greece. |
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