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Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation

✍ Scribed by Melo, Juan I.; Ruiz de Azúa, Martín C.; Peralta, Juan E.; Scuseria, Gustavo E.


Book ID
115496216
Publisher
American Institute of Physics
Year
2005
Tongue
English
Weight
342 KB
Volume
123
Category
Article
ISSN
0021-9606

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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