Sulfur 1s near-edge x-ray absorption fine structure (NEXAFS) of thiol and thioether compounds

Journal Article · Tue Jun 28 00:00:00 EDT 2011 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3602218· OSTI ID:21560311

Beyhan, Shirin; Urquhart, Stephen G ^[1]; Yongfeng, Hu ^[2]

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1. Department of Chemistry, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5C9 (Canada)
2. Canadian Light Source, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5C6 (Canada)

The speciation and quantification of sulfur species based on sulfur K-edge x-ray absorption spectroscopy is of wide interest, particularly for biological and petroleum science. These tasks require a firm understanding of the sulfur 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of relevant species. To this end, we have examined the gas phase sulfur 1s NEXAFS spectra of a group of simple thiol and thioether compounds. These high-resolution gas phase spectra are free of solid-state broadening, charging, and saturation effects common in the NEXAFS spectra of solids. These experimental data have been further analyzed with the aid of improved virtual orbital Hartree-Fock ab initio calculations. The experimental sulfur 1s NEXAFS spectra show fine features predicted by calculation, and the combination of experiment and calculation has been used to improve assignment of spectroscopic features relevant for the speciation and quantification of the sulfur compounds.

• OSTI ID: 21560311
• Journal Information: Journal of Chemical Physics, Vol. 134, Issue 24; Other Information: DOI: 10.1063/1.3602218; (c) 2011 American Institute of Physics; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
ABSORPTION
ABSORPTION SPECTROSCOPY
ALLOCATIONS
EXPERIMENTAL DATA
FINE STRUCTURE
HARTREE-FOCK METHOD
SATURATION
SOLIDS
SPECTRA
SULFUR
SULFUR COMPOUNDS
THIOLS
X RADIATION
X-RAY SPECTROSCOPY
APPROXIMATIONS
CALCULATION METHODS
DATA
ELECTROMAGNETIC RADIATION
ELEMENTS
INFORMATION
IONIZING RADIATIONS
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
RADIATIONS
SORPTION
SPECTROSCOPY