The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide

Tsirelson, V.G.; Shishkina, A.V.; Stash, A.I.; Parsons, S.

doi:10.1107/S0108768109028821

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

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Figure 4
The Laplacian of electron density in the (100) plane of the unit cell: (a) model electron density derived from the X-ray diffraction experiment; (b) B3LYP/cc-pvDZ/CRYSTAL calculation (1); (c) B3LYP/cc-pvDZ/CRYSTAL calculation (2) – see text for explanations. Solid and broken lines represent negative and positive Laplacian values. Line intervals are ± 2 × 10ⁿ, ± 4 × 10ⁿ and ± 8 × 10ⁿ e Å⁻⁵ (−2 ≤ n ≤ 2).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 65| Part 5| August 2009| Pages 647-658

doi:10.1107/S0108768109028821

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