Discrete Variational Xα Cluster Calculations. IV. Application to X-Ray Emission Study

The discrete variational (DV) Xα cluster method has been applied to study of X-ray L 2,3 and Kβ emission spectra for XO 4 n - , XO 3 n - and XO 2 n - A (X=P, S and Cl) anion complexes. Rigorous calculations for the peak energies and the peak intensities have been performed using the wavefunctions of anion clusters and Slater's transition state concept. Calculated peak energies and intensities are in excellent agreement with observed values. Theoretical spectra reproduce quite well the experimental data. The results show that the cross-transition terms are very important for quantitative discussion of the X-ray emission spectra.