Single-atom approximation for K beta-to-K alpha x-ray intensity ratios in chemical compounds of 3d elements - art. no. 042514

The single-atom approximation for the K beta -to-K alpha x-ray intensity ra tios for chemical compounds of 3d elements has been tested with the discret e-variational X alpha (DV-X alpha) molecular-orbital (MO) method. The effec tive numbers of electrons in each atomic shell are obtained with the DV-X a lpha method and used to calculate the I(K beta)/I(K alpha) ratio in the sin gle-atom approximation. The calculated results are in good agreement with t he DV-X alpha MO values for octahedral symmetry, but systematically smaller for tetrahedral symmetry. The reason for this discrepancy is ascribed to b e the K beta (2,5) component, which is appreciable in some compounds with t he tetrahedral symmetry.