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