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Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 3]](/b/issues/2025/02/00/woz5003/woz5003fig3mag.jpg)
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| Figure 3 The 1-Wigner along the path given in Fig. 1 ![[link]](https://journals.iucr.org/logos/arrows/b_arr.gif){kind=small} (a). The vertical axis indicates the values of the momentum ![[p_{\parallel}]](https://journals.iucr.org/10.1107/S2052520625000782/teximages/woz5003fi80.svg){kind=small} (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}]](https://journals.iucr.org/10.1107/S2052520625000782/teximages/woz5003fi79.svg){kind=small} . |
![[Figure 3]](https://journals.iucr.org/10.1107/S2052520625000782/woz5003fig3.jpg)
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STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
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