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Figure 7
Laplacian function L(r) ≡ −∇2ρ(r) of the DFT theoretical density (a) from BASIS 3 set calculation including diffuse functions; (b) from minimal BASIS 1 set (see text) in the region of the Mn—Mn bond. Negative contours are shown as dotted lines and indicate regions of local charge depletion. Contours are drawn at ±2.0 × 10n, ±4.0 × 10n, ±8.0 × 10n (n = −3,−2,−1,0,+1) e Å−5.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 59| Part 2| March 2003| Pages 234-247
doi:10.1107/S0108768103000892
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