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Figure 5
Top: comparison of interpolated (dotted) and MS-calculated (dashed) spectra for control sets of parameters: (0.75, 0.75, 0.75, 0.75, 0.75, 0.75) (Ni—C bond lengths are 1.9 Å, C—N bond lengths are 1.175 Å, angle between C—Ni—C chains is 101.25° and Ni—C—N angle is 168.75°). Solid lines correspond to the MS calculations for the initial set of parameters (0, 0, 0, 0, 0, 0). It is difficult to resolve the dotted and dashed curves because they are very close. Bottom: difference between interpolated and calculated spectra for control sets of parameters. Calculations were performed for Ni K-edge XANES of Ni(CN)4.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 13| Part 1| December 2006| Pages 19-29
doi:10.1107/S0909049505038975
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