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 8
(a) Three-dimensional isosurface of the Becke (1988

) exchange energy density per electron, ∊_x(r) = −0.15 hartree/electron and (b) three-dimensional isosurface of the Lee–Yang–Parr gradient-corrected correlation energy density per electron ∊_c(r) = −0.2 × 10⁻³ hartree/electron derived from the experimental electron density. The latter figure shows the intermolecular `bridges' along the O⋯O bond paths decreasing the local electronic energy.

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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