✦ LIBER ✦

Spin-orbit correction to NMR shielding constants from density functional theory

✍ Scribed by Vladimir G. Malkin; Olga L. Malkina; Dennis R. Salahub

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 715 KB
Volume: 261
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00988-8

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✦ Synopsis

A new method based on density functional theory for the calculation of spin-orbit corrections to NMR shielding constants is presented. This approach provides the opportunity of calculating the relativistic spin-orbit correction, based on a DFT method which incorporates correlation effects and with the use of a special choice of gauge origin. The inclusion of the one-electron spin-orbit operator brings the results for IH chemical shifts in HF, HC1, HBr and HI and 13C chemical shifts in halogenomethanes into good agreement with experiment. The calculated one-electron spin-orbit corrections depend strongly on the basis set quality.

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