SCF Xα SW calculations of chemical shifts of X-ray and electron emission lines and relaxation properties of SiX4 molecules
✍ Scribed by E. Hartmann; R. Szargan
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 338 KB
- Volume
- 68
- Category
- Article
- ISSN
- 0009-2614
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Sulfur Ka,., X-ray transitions are calculated for a series of systems using the equivalent-cores approximation in which sulfur with a core hole is replaced by a Cl+ ion. Charge densities on such chlorine atoms are evaluated using the INDO method and correlated with experimental transition energies.
Sulfur K-edge XANES spectra of PPh: salts of the title species are reported. Assignments for the characteristic positions in the spectra are given and discussed. The energies of the pre-edge peaks and the main absorption edges are used to determine the 'crystal-field' splitting energies A, i.e. the