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NMR Shielding Tensors and Indirect Spin-Spin Coupling Tensors in HCN, HNC, CH3CN, and Ch3NC Molecules

✍ Scribed by A. Barszczewicz; T. Helgaker; M. Jaszunski; P. Jorgensen; K. Ruud


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
515 KB
Volume
114
Category
Article
ISSN
1064-1858

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Full four-component relativistic calcula
✍ Visscher, Lucas; Enevoldsen, Thomas; Saue, Trond; Jensen, Hans JοΏ½rgen Aagard; Od πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 230 KB πŸ‘ 2 views

Various methods for the inclusion of relativistic effects in the calculation of NMR parameters are discussed. Benchmark values for the NMR shieldings and indirect nuclear spin᎐spin coupling tensors for the hydrogen halides are calculated using the four-component relativistic random phase approximati