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

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

doi:10.1107/S2053273326009678

Figure 3
Position-space deformation densities on the molecular plane: each of the two panels is split by a vertical line into two half-maps, the symmetry of the urea molecule allowing two densities to be compared side by side. (A1): the deformation density from theoretical calculation at 6-31G[H(p)]/CCSD level with polarization field. (A2): the deformation density obtained from multipolar refinement used in data treatment with MoPro software. (B1): reconstruction with SF data alone. (B2): reconstruction from the joint use of SF and DCP data. 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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