 | Acta Crystallographica Section A Acta Crystallographica Section A FOUNDATIONS AND ADVANCES |
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![[Figure 8]](xc5007fig8mag.jpg)
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Figure 8
Relative Δρ(r) difference density maps between experimental and theoretical (B3LYP/a.e.) densities in (II). From top to bottom: 28, 90 and 113 K geometries are shown. Δρ(r) are normalized to the theoretical ρ(r), so that each contour here represents a 10% difference (solid lines positive, dotted negative), rather than an absolute value. In this way, features at nuclear positions, due mainly to the use of Gaussian-type (theor.) instead of Slater-type (exp.) orbitals, are removed and possible smaller features in the bonding regions are enhanced. The significant features `outside' the molecular region arise from the different treatments of the diffuse density in the theoretical (isolated) and in the experimental (extracted from crystal) molecules. Here, the 28 K map is sufficiently flat inside the three-centre bonding region, while the description at the H-atom site is problematic at higher temperatures (where neutron parameters are not available). At 113 K, the error is somewhat propagated also to the metals. |
![[Figure 8]](xc5007fig8.jpg)
| FOUNDATIONS ADVANCES |
ISSN: 2053-2733
