Ab initio and relativistic DFT study of spin-rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W

Journal of Chemical Physics

Volumn 140, Issue 19, 2014, Pages

  Ruud, Kenneth ^a   Demissie, Taye B ^a,b   Jaszuński, Michał ^c  

^a UNIVERSITY OF TROMSØ   (Norway)

^b INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

^c INSTITUTE OF ORGANIC CHEMISTRY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL ELEMENTS; DENSITY FUNCTIONAL THEORY; MOLECULES; ROTATION; THORIA;

COUPLED CLUSTERS; DFT CALCULATION; EXPERIMENTAL VALUES; PARAMAGNETIC CONTRIBUTION; RELATIVISTIC CORRECTION; RELATIVISTIC EFFECTS; SHIELDING CONSTANTS; SPIN-ROTATION CONSTANTS;

SHIELDING;

EID: 84901495546     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4875696     Document Type: Article

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