A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides

Journal of Chemical Physics

Volumn 137, Issue 1, 2012, Pages

  Wodyski, Artur ^a   Repisk, Michal ^b   Pecul, Magdalena ^a  

^a UNIVERSITY OF WARSAW   (Poland)

^b UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

EXCHANGE-CORRELATION FUNCTIONALS; FOUR-COMPONENT SPINORS; MAGNETIC BALANCE; NMR SHIELDING; NONRELATIVISTIC; PERIODIC TABLE; RELATIVISTIC DENSITY FUNCTIONAL THEORY; RELATIVISTIC EFFECTS; SHIELDING CONSTANTS; SHIELDING TENSORS; SMALL COMPONENTS; SPIN ORBITS; SPIN-SPIN COUPLING CONSTANTS; TWO-COMPONENT; ZEROTH-ORDER REGULAR APPROXIMATIONS;

ATOMS; CYANIDES; DENSITY FUNCTIONAL THEORY; HAMILTONIANS; MAGNETIC DEVICES; SPIN DYNAMICS; THALLIUM; TRANSITION METALS;

SHIELDING;

EID: 84863653848     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4730944     Document Type: Article

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