Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective

Bartashevich, E.; Stash, A.; Yushina, I.; Minyaev, M.; Bol'shakov, O.; Rakitin, O.; Tsirelson, V.

doi:10.1107/S2052520621005928

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

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Figure 4
(a) The Bader atomic basins of C₂NS₂C1₂⁺ in Appel's salt; the functions mapped on interatomic zero-flux surface of experimental charge density, (b) electrostatic potential, φ_ESP(r), (c) potential acting on an electron in a molecule, φ_PAEM(r) and (d) exchange energy density per electron, ɛ_x(r).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 77| Part 4| August 2021| Pages 478-487

https://doi.org/10.1107/S2052520621005928

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