The interplay of the 3d9 and 3d10\underline{\bi{L}} electronic configurations in the copper K-edge XANES spectra of Cu(II) compounds

Chaboy, J.; Muñoz-Páez, A.; Sánchez Marcos, E.

doi:10.1107/S0909049506037800

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Figure 5
(a) Comparison of the experimental Cu K-edge spectrum of KCuF₃ (circles) and the spectra calculated by using a complex Hedin–Lundqvist ECP and different clusters with a maximum distance around Cu of R_max = 3.5 Å (dotted line), 4.7 Å (dashed line), 5.9 Å (solid line) and 7.1 Å (dot-dashed line). (b) Comparison of the experimental spectrum and the theoretical calculations obtained for both 3d⁹ (dashed line) and 3d¹⁰ $[\underline{L}]$ (solid line) after applying a 32% and 68% weighting factor. The weighted sum obtained according to the 68:32 (dot-dashed line) and 84:16 (dotted line) ratios is shown (see text for details).

JOURNAL OF
SYNCHROTRON
RADIATION

ISSN: 1600-5775

Volume 13| Part 6| October 2006| Pages 471-476

doi:10.1107/S0909049506037800

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