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Figure 2
Comparison between IAM and ab initio scattering (top figure: X-ray scattering; bottom figure: electron scattering) for the three molecules CHF3, CHD and naphthalene in their optimized ground-state geometries R0. The scattering signals are shown in the top panels (IAM by red lines and ab initio by blue), with the signals scaled by q and s4, respectively, i.e. qI(q) and s4I(s). In both top and bottom figures the naphthalene signal has been multiplied by 0.5 for visualization purposes. The bottom panels show percent differences between ab initio and IAM scattering, as defined in equation (3)[link]. Note that the electron scattering [\%\Delta I(s)] becomes very large at small s due to division by small numbers, so the y-axis is truncated.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 31| Part 2| March 2024| Pages 303-311
https://doi.org/10.1107/S1600577524000067
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