Theoretical prediction of S K beta fine structures in PIXE-induced XRF spectra

Sulfur is one of the most important elements found in air pollutants. A PIX E-induced XRF system equipped with a crystal spectrometer is a candidate to analyze chemical states of S in the pollutants. To aid in the design of th e spectrometer for this purpose, fundamental data have been collected by ca lculating S K beta spectra by use of the discrete variational X alpha (DV-X alpha) method for molecular orbital calculations. The calculated spectra h ave very faithfully reproduced XRF spectra observed for mixtures of Na2SO4, Na2SO3 and ZnS using a Ge (1 1 1) flat crystal spectrometer, which were us ed as representative chemical species including SO42- and SO32-, and as an example of sulfides in the air pollutants. (C) 1999 Elsevier Science B.V. A ll rights reserved.