Intrusion of quantum crystallography into classical lands

Yu, S.; Gillet, J.-M.

doi:10.1107/S2052520625000782

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 3
The 1-Wigner along the path given in Fig. 1

(a). The vertical axis indicates the values of the momentum $[p_{\parallel}]$ (in a.u.) tangent to the path at the current curvilinear position t. In both panels, the upper half is the ab initio 1-Wigner for the isolated molecule. The lower half in (a) is the refined 1-Wigner model from XRSFs at 0 K and without DCP data [same refinement as Fig. 2

(b) upper triangle]. The lower half of (b) is the same refined model but with a combination of artificial data [same refinement as Fig. 2

(b) lower triangle]. Contours (positive solid blue) are every ±2ⁿ × 10⁻⁷ e (a.u. Å)⁻³, with $[n\in{\bb N}]$ .