The discrete-variational Xα (DV-Xα) molecular-orbital (MO) method was employed to test the single-atom approximation for the Kβ-to-Kα x-ray intensity ratios. The approximation was carried out for chemical compounds of 3d elements. The DV-Xα obtained the effective numbers of electrons in each atomic shell. There was good agreement between the calculated results and the DV-Xα MO values for octahedral symmetry. However, the results were systematically smaller for tetrahedral symmetry. The discrepancy was attributed to the Kβ2.5 component appreciable in some compounds with the tetrahedral symmetry.
|Number of pages||4|
|Journal||Physical Review A. Atomic, Molecular, and Optical Physics|
|Publication status||Published - Apr 1 2001|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics