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Ab initio calculations of the NMR shielding constants for propionitrile dimers

✍ Scribed by Karol Jackowski; Edyta Wielogórska


Book ID
107807452
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
237 KB
Volume
355
Category
Article
ISSN
0022-2860

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Ab initio calculation of 1H and 13C NMR
✍ Magdalena Pecul; Karol Jackowski; Krzysztof Wozniak; Joanna Sadlej 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 102 KB

## Ž . Ž . 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