Determination of the one-electron reduced Wigner function for a molecular crystal

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

doi:10.1107/S2053273326009678

Figure 2
Comparison between PS-QCT and theoretical deformation 1-Wigner. Top: 1-Wigner from PS-QCT using only X-ray diffraction data. Middle: 1-Wigner from PS-QCT using both diffraction and Compton scattering data. Bottom: theoretical 1-Wigner at 6-31G[H(p)]/CCSD level with polarization field. The deformation 1-Wigner is defined as the total 1-Wigner minus the sum of independent atomic 1-Wigners (see text for definition). The 2D cut is the same as Fig. 1

: the horizontal axis is the position along the O–C–N–H path and the vertical axis the momentum component tangent to that path. Contours are every $[\pm 2^{n}\times 10^{-4}]$ a.u., for positive (blue, solid line) and negative (red, dashed line) values, and green dash–dotted contours are drawn for zeros. All panels share the same contour levels.

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ISSN: 2053-2733

Volume 82| Part 6| November 2026|

https://doi.org/10.1107/S2053273326009678

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