Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds

Journal of Chemical Physics

Volumn 113, Issue 3, 2000, Pages 936-947

  Autschbach, Jochen ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; ITERATIVE METHODS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

NUCLEAR SPIN-SPIN COUPLING CONSTANTS; ONE BOND METAL LIGAND COUPLINGS; RELATIVISTIC MOLECULAR WAVE FUNCTION; VALENCE ORBITAL DENSITY; ZEROTH ORDER REGULAR APPROXIMATION;

HEAVY METAL COMPOUNDS;

EID: 0034228753     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481874     Document Type: Article

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