Investigation of the nuclear cascade in shielding materials
β Scribed by A. Citron; L. Hoffmann; C. Passow
- Publisher
- Elsevier Science
- Year
- 1961
- Weight
- 228 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0029-554X
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π SIMILAR VOLUMES
## Abstract We perform a systematic examination on the dependence of the calculated nuclear magnetic shielding constants on the chosen geometry for a selective set of density functional methods of B3LYP, PBE0, and OPBE. We find that the OPBE exchangeβcorrelation functional performs remarkably well
The electncshieldmg tensor at nuclei III the molecules HzO, NH3, Cb and CO has been evaluated via coupled Hartree-Fock perturbation theory. The amrage trace of the shreldmg tensor 1s bnearly dependent on atomic electronegativities in the Isoelectronic senes Hz 0, NH3, C&.