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Long-range effects of interatomic interactions on NMR shielding constants

✍ Scribed by Andrzej Barszczewicz; Michał Jaszuński; Trygve Helgaker; Kenneth Ruud

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
709 KB
Volume
250
Category
Article
ISSN
0009-2614

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✦ Synopsis

The effect of the weak long-range interaction on the shielding constant is considered for a pair of interacting atoms. The asymptotic long-range effects are proportional to R-" (where R is the interatomic distance). For the anisotropy of the shielding tensor n = 3, for the trace n = 6 for two neutral atoms and n = 4 for the atom shielding in an atom-ion pair.

Calculations on the He-He system, using a full-C1 expansion and on the Ar-Na + interaction, using an SCF wavefunction, confirm the expected long-range dependence of the change in the shielding constant.

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Effects of molecular association on the NMR shielding constants in acetonitrile
✍ Karol Jackowski 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 279 KB

Ab initio results for the shielding constants in acetonitrile were calculated for the isolated molecule, the antiparallel dimer and the antiparallel trimer. It was found that the association effects calculated at the SCF approximation could be successfully compared with experimental NMR gas-to-liqui