Theory of Ca L2,3-edge XAS using a novel multichannel multiple-scattering method
A new method for calculating X-ray absorption spectroscopy (XAS) at the L2,3 edges of Ca and transition metals is presented. It is based on the multichannel multiple-scattering theory by Natoli et al. [Phys. Rev. B, (1990), 42, 1944-1968] combined with the eigen-channel R-matrix formalism. Atomic mu...
| Publié dans: | Journal of synchrotron radiation. - 1998. - 12(2005), Pt 1 vom: 23. Jan., Seite 80-4 |
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| Format: | Article |
| Langue: | English |
| Publié: |
2005
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| Accès à la collection: | Journal of synchrotron radiation |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't Metalloproteins Calcium SY7Q814VUP |
| Résumé: | A new method for calculating X-ray absorption spectroscopy (XAS) at the L2,3 edges of Ca and transition metals is presented. It is based on the multichannel multiple-scattering theory by Natoli et al. [Phys. Rev. B, (1990), 42, 1944-1968] combined with the eigen-channel R-matrix formalism. Atomic multiplet-like effects, owing to the Coulomb interaction of photoelectrons and the 2p hole, are taken into account through a configuration interaction ansatz for the final-state wavefunction. The various multiplet states lead to a set of channels for the photoelectron wavefunction, which is calculated in multiple-scattering theory. The method is applied to Ca, an important element for biological applications of XAS. An L3:L2 branching ratio of 3:4 is found, in good agreement with experiment but in contrast to the statistical value 2:1 obtained in all one-electron approaches. By using a linear mixture between statically screened (approximately 90%) and unscreened (approximately 10%) core-hole potential, the line shape, too, agrees well with the experimental one |
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| Description: | Date Completed 20.04.2005 Date Revised 21.11.2013 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 0909-0495 |