Extracting the electronic structure signal from X-ray and electron scattering in the gas phase

Northey, T.; Kirrander, A.; Weber, P.M.

doi:10.1107/S1600577524000067

Journal of Synchrotron Radiation Journal of
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Figure 6
Electron scattering of CHF₃ using different s-ranges for structure determination: (a)–(d) The best fit geometry for each s-range (solid) versus the reference structure R_targ (translucent), where s ∈ [s_min, s_max] = [0, 4], [0, 8], [0, 24], [8, 24] Å⁻¹. (Top) The IAM best fits to the ab initio electron scattering calculated at R_targ as a function of s-range. The s_max > 4 Å⁻¹ curves are shifted vertically for visibility. (Middle) The percent difference $[\%\Delta I(s)]$ [equation (3)

] (solid black line) for the lowest ζ_targ structure. For comparison, $[\%\Delta I(s\semi{\bf{R}}_{\rm{targ}})]$ is also shown, using I_IAM(s; R_targ) and I_abinitio(s; R_targ). (Bottom) Bar chart showing the MAPD [equation (6)

] and ζ_signal for each value of [s_min, s_max].

JOURNAL 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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