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A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides

✍ Scribed by Wodyński, Artur; Repiský, Michal; Pecul, Magdalena


Book ID
118268845
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
393 KB
Volume
137
Category
Article
ISSN
0021-9606

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📜 SIMILAR VOLUMES


Full four-component relativistic calcula
✍ Visscher, Lucas; Enevoldsen, Thomas; Saue, Trond; Jensen, Hans J�rgen Aagard; Od 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 230 KB 👁 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