Calculations of x-ray emission spectra for sulfur dioxide by the DV-Xα method

Abstract

X-ray emission spectra of S Kβ, S L 2, 3 and O Kα for sulfur dioxide were calculated by the discrete variational Xα (DV-Xα) method. The absolute energies of the peaks in the theoretical spectra agree with the experimental values within an error of 3%. The relative energies and intensities of peaks in the theoretical spectra are in good agreement with the experimental values. The spectral features of the experimental spectra are assigned to the molecular orbitals.