此外,量子化学计算还证明了 CO3分子核心内存在 π键(如图 4),另外晶体场对碳酸晶格内的键都产生了巨大的影响。 图3.碳酸化学键的投影晶体轨道哈密顿布居 (Crystal Orbital Hamilton Population, COHP)。 图4.碳酸的晶体结构。 另一方面,...
The COHP analysis (Crystal Orbital Hamilton Population) of the Si-Si bonds shows a significant occupation of Si-Si antibonding orbitals, which is partially compensated by a Si-Si π*,σ*Y-4d (Ce-5d) back donation.doi:10.1515/znb-2004-0209Rodewald, Ute Ch...
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Figure 6. Extended Hückel calculated Molecular Orbital Overlap Population (MOOP) plot for the Ge26− (a) and cis-Ge410− (b) anions together with the corresponding Crystal Orbital Hamilton Population (COHP) for Lu3Pd4Ge4 and Lu5Pd4Ge8 (I and II corresponds to two distinct dumbbells)....
·2H2O. Hirshfeld surface analysis was employed to determine the most important intermolecular interactions in the crystallographic structures. The structures of both complexes were further examined using density functional theory and natural bond orbital analysis. The photocatalytic decomposition of methylene ...
Through examination of O K-edge spectra, compared to LMTO calculated crystal orbital Hamilton population plots, the change in O–metal bond character with substitution was investigated. It was found that in Ca2GaxFe2−xO5, the peaks in the O K-edge spectra resulting from an excitation of ...
Te nanomaterials (e.g., nanorod and nanowire) have been widely used as templates for fabricating a variety of tubular nanomaterials, yet there is the little report for nanocables synthesis. In the previous works, the targeted materials tend to grow on the outside surface of the Te nanowire/...
It does not suffer from problems related to the ill-defined average electrostatic potential in periodic systems, in contrast to the formerly proposed crystal orbital Hamilton population (COHP). The new tool is applied to discuss the stability of the bcc, fcc and hcp structures of Nb, Mo, Ru...
Table 1. Crystal data for (E)-2-{[(2-aminopyridin-2-yl)imino]-methyl}-4,6-di-tert-butyl-phenol (L1) compound *. These results corroborated the crystallographic structure of L1, showing that no geometrical changes occur in the solid state (powder). In addition, we ruled out the ...