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Ab initio calculation of Ti NMR shieldings for titanium oxides and halides

✍ Scribed by J.A Tossell


Book ID
103192485
Publisher
Elsevier Science
Year
1991
Weight
567 KB
Volume
94
Category
Article
ISSN
0022-2364

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Ab initio calculation of 1H and 13C NMR
✍ Magdalena Pecul; Karol Jackowski; Krzysztof Wozniak; Joanna Sadlej πŸ“‚ Article πŸ“… 1997 πŸ› Elsevier Science 🌐 English βš– 102 KB

## Ε½ . Ε½ . The gauge-independent atomic orbital GIAO method has been used within the coupled Hartree-Fock CHF approximation to compute 1 H and 13 C NMR shielding constants for solid acetylene. As the amount of surrounding crystal lattice is increased, the shielding anisotropy of the carbon nuclei