The single-atom approximation for the Kβ-to-Kα x-ray intensity ratios for chemical compounds of 3d elements has been tested with the discrete-variational Xα (DV-Xα) molecular-orbital (MO) method. The effective numbers of electrons in each atomic shell are obtained with the DV-Xα method and used to calculate the I(Kβ)/I(Kα) ratio in the single-atom approximation. The calculated results are in good agreement with the DV-Xα MO values for octahedral symmetry, but systematically smaller for tetrahedral symmetry. The reason for this discrepancy is ascribed to be the Kβ2,5 component, which is appreciable in some compounds with the tetrahedral symmetry.
|Number of pages||4|
|Journal||Physical Review A - Atomic, Molecular, and Optical Physics|
|Publication status||Published - Jan 1 2001|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics