Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. Chemical bonding and binding features in the crystal and dimer of 1,3-bis­(2-hy­droxy­ethyl)-6-methyl­uracil

Saifina, A.F.; Kartashov, S.V.; Saifina, L.F.; Fayzullin, R.R.

doi:10.1107/S2052252523007108

Figure 1
Schematic representation of the relative arrangement of the pseudoatomic and atomic boundaries U(Ω), P(Ω) and S(Ω) in an internuclear space and the direction of the electronic electrostatic, kinetic and total static forces, F_es(r), F_k(r) and $[{\cal F}({\bf r})]$ , in the regions between the boundaries. The atomic boundary S(Ω) is shown as a black vertical line, while the pseudoatomic boundaries U(Ω) and P(Ω) are shown as blue and orange vertical lines, respectively. The superscripts o and c indicate the force origin: electron occupier (left) and electron contributor (right), respectively, which are demarcated by S(Ω).

IUCrJ

Volume 10| Part 5| September 2023| Pages 584-602

ISSN: 2052-2525

https://doi.org/10.1107/S2052252523007108

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