Studies of the Valence Band of Tetrahedral Oxyanions

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Abstract: Following a short review of early studies of the valence band of tetrahedral oxyanions of types XO 4 n- some recent results of this field are discussed. High resolution XPS measurements of the valence band of phosphorus and sulphur oxyanions made possible a rigorous test of various theoretical models. For DV-X α cluster MO calculations, experimentally determined crystal structure information were used to set up realistic model clusters. In the case of the SO 4 2- cluster, the results of several model calculations (ab initio, DV-X α , hybrid models) are presented. From the comparison of these results a better understanding of the role of the contributions from different effects to the MO one-electron energies can be obtained.

Original languageEnglish
Title of host publicationAdvances in Quantum Chemistry
PublisherAcademic Press Inc.
Number of pages26
Publication statusPublished - 1998

Publication series

NameAdvances in Quantum Chemistry
ISSN (Print)0065-3276

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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  • Cite this

    Cserny, I. (1998). Studies of the Valence Band of Tetrahedral Oxyanions. In Advances in Quantum Chemistry (C ed., pp. 207-232). (Advances in Quantum Chemistry; Vol. 29, No. C). Academic Press Inc..