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

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

doi:10.1107/S2053273326009678

Figure 1
Experimentally reconstructed 1-Wigner $[W^{(1)}(x_{\parallel},p_{\parallel})]$ from PS-QCT (top), compared with the corresponding theoretical results (bottom). This is a 2D cut of the 6D phase space, and not a map of position space: the horizontal axis is a position coordinate and the vertical axis a momentum coordinate. The position coordinate $[x_{\parallel}]$ follows the O–C–N–H path in the urea molecule (inset), the nuclei being marked by black dots. The momentum direction $[p_{\parallel}]$ is chosen to be tangent to the path for each curvilinear point $[x_{\parallel}]$ . 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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