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

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Figure 4
X-ray scattering of CHD using different q-ranges for structure determination: (a)–(e) The best fit geometry for each q_min (solid) versus the target structure R_targ (translucent), where q ∈ [q_min, q_max], and q_min = [0, 2, 4, 6, 8] Å⁻¹ and q_max = 12 Å⁻¹. (Top) The IAM best fits to the ab initio X-ray scattering calculated at R_targ as a function of q-range. The q_min ≥ 2 Å⁻¹ curves are shifted vertically for visibility. (Middle) The percent difference $[\%\Delta I(q)]$ [equation (3)

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

] and ζ_signal for each value of q_min.

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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