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Study of relativistic effects on nuclear shieldings using density-functional theory and spin–orbit pseudopotentials

✍ Scribed by Vaara, Juha; Malkina, Olga L.; Stoll, Hermann; Malkin, Vladimir G.; Kaupp, Martin


Book ID
121825185
Publisher
American Institute of Physics
Year
2001
Tongue
English
Weight
294 KB
Volume
114
Category
Article
ISSN
0021-9606

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## Abstract The geometries of [Au(tpy)Cl]^2+^ (tpy = 2,2′:6′,2″‐terpyridine) and its derivatives (**1**–**4**) were optimized using relativistic density functional theory (DFT) at both scalar and two‐component spin orbit coupling (SOC) level of theory via zero order regular approximation (ZORA). Th