Molecular orbital analysis of the bonding in high nuclearity gold cluster compounds
β Scribed by Kevin P. Hall; David I. Gilmour; D.Michael P. Mingos
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 1007 KB
- Volume
- 268
- Category
- Article
- ISSN
- 0022-328X
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The NMR nuclear shielding tensors for the series LaX 3 , with X = F, Cl, Br and I, have been computed using two-component relativistic density functional theory based on the zeroth-order regular approximation (ZORA). A detailed analysis of the inverse halogen dependence (IHD) of the La shielding was