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

Journal of Chemical Physics

Volumn 114, Issue 1, 2001, Pages 61-71

  Vaara, Juha ^a   Malkina, Olga L ^b   Stoll, Hermann ^c   Malkin, Vladimir G ^b   Kaupp, Martin ^d  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

^c UNIVERSITY OF STUTTGART   (Germany)

^d UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

MAGNETIC FIELD EFFECTS; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY (DFT); NUCLEAR SHIELDING; SPIN-ORBIT PSEUDOPOTENTIALS;

RADIATION SHIELDING;

EID: 0035156022     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1330208     Document Type: Article

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