Molecular Orbital Interpretation of X-Ray Emission Spectra II. Sulfur and chlorineKβspectra of some inorganic anions

Theoretical calculations of relative X-ray emission energies and intensities were made with all-valence-electron molecular orbital methods on the following systems: SO 4 2- , SO 3 2- , SCN - , ClO 4 - , and ClO 3 - . The relative energies are, for all cases, in agreement with experiments while the calculated intensities depend heavily on the approximation scheme chosen. The results indicate that a feature in the ClO 3 - spectrum previously attributed to decay products may partly originate from a molecular level. For SCN - an intensity calculation based on the ab initio calculations by McLean and Yoshimine is also presented.