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Title: Polarized experimental and theoretical K-edge x-ray absorption studies of SO/sub 4//sup 2-/, ClO/sub 3//sup -/, S/sub 2/O/sub 3//sup 2-/, and S/sub 2/O/sub 6//sup 2-/

The first studies of the polarized sulfur and chlorine x-ray K-edge absorption spectra of the oxyanions SO/sub 4//sup 2-/ (sulfate), ClO/sub 3//sup -/ (chlorate), S/sub 2/O/sub 3//sup 2-/ (thiosulfate), and S/sub 2/O/sub 6//sup 2-/ (dithionate) are presented. To provide a basis for the interpretation of the experimental measurements, extended continuum multiple-scattering X..cap alpha.. computations were carried out. This approach enabled us to identify features in the absorption spectra both by symmetry and final-state type (final bound states or final continuum states). For the thiosulfate anion (which has two nonequivalent sulfur atoms) it proved possible to determine which sulfur atom is responsible for each of a series of well-resolved features in the polarized spectra. In addition, generalizing from the case of the chlorate anion, molecules in which the absorbing atom is not completely surrounded by ligands (''open clusters'') may have important contributions from the second shell of neighbors manifested as features in the continuum region of the spectrum.
Authors:
; ; ; ;
Publication Date:
OSTI Identifier:
6150352
Resource Type:
Journal Article
Resource Relation:
Journal Name: Phys. Rev. B: Condens. Matter; (United States); Journal Volume: 39:10
Research Org:
Department of Chemistry, Stanford University, Stanford, California 94305
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CHLORATES; X-RAY SPECTRA; SULFATES; THIONATES; THIOSULFATES; ABSORPTION SPECTRA; ANIONS; MULTIPLE SCATTERING; POLARIZATION; SYMMETRY; CHARGED PARTICLES; CHLORINE COMPOUNDS; HALOGEN COMPOUNDS; IONS; ORGANIC COMPOUNDS; ORGANIC SULFUR COMPOUNDS; OXYGEN COMPOUNDS; SCATTERING; SPECTRA; SULFUR COMPOUNDS 360603* -- Materials-- Properties