Full four-component relativistic calcula
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Visscher, Lucas; Enevoldsen, Thomas; Saue, Trond; Jensen, Hans JοΏ½rgen 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
β 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 spinαspin coupling tensors for the hydrogen halides are calculated using the four-component relativistic random phase approximati