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|a (NLM)15616369
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|a DE-627
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|c DE-627
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|a eng
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|a Krüger, Peter
|e verfasserin
|4 aut
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|a Theory of Ca L2,3-edge XAS using a novel multichannel multiple-scattering method
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|c 2005
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 20.04.2005
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|a Date Revised 21.11.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a 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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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Metalloproteins
|2 NLM
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|a Calcium
|2 NLM
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|a SY7Q814VUP
|2 NLM
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|a Natoli, Calogero R
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of synchrotron radiation
|d 1998
|g 12(2005), Pt 1 vom: 23. Jan., Seite 80-4
|w (DE-627)NLM09824129X
|x 0909-0495
|7 nnns
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| 773 |
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|g volume:12
|g year:2005
|g number:Pt 1
|g day:23
|g month:01
|g pages:80-4
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|a GBV_ILN_2005
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|a AR
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|d 12
|j 2005
|e Pt 1
|b 23
|c 01
|h 80-4
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