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 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.
Krüger
Peter
P
LRRS, UMR 5613 Université de Bourgogne, CNRS, BP 47870, 21078 Dijon, France. peter.kruger@u-bourgogne.fr
Natoli
Calogero R
CR
D002118:Calcium; D008667:Metalloproteins / Q000737:chemistry*; D008958:Models, Molecular; D013057:Spectrum Analysis / Q000379:methods*; D014965:X-Rays
D008667:Metalloproteins; D002118:Calcium