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-/

Journal Article · Sat Apr 01 00:00:00 EST 1989 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.39.6305· OSTI ID:6150352

Tyson, T A; Roe, A L; Frank, P; Hodgson, K O; Hedman, B

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.

• Research Organization: Department of Chemistry, Stanford University, Stanford, California 94305
• OSTI ID: 6150352
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Vol. 39:10
• Country of Publication: United States
• Language: English

Related Subjects

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