On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuric acid derivative

Shteingolts, S.A.; Voronina, J.K.; Saifina, L.F.; Shulaeva, M.M.; Semenov, V.E.; Fayzullin, R.R.

doi:10.1107/S2052520621009690

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

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Figure 11
Isosurfaces of total (a) and anharmonic (b) probability density functions of nuclear displacement, p_μ(r) and $[p_\mu ^{\rm anhar}({\bf r})]$ , at 1000 and ±10 Å⁻³, respectively. Isosurfaces at the positive and negative values are drawn as blue and red.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 77| Part 6| December 2021| Pages 871-891

https://doi.org/10.1107/S2052520621009690

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