One-electron contributions to the g-tensor for second-order Douglas-Kroll-Hess theory

Journal of Chemical Physics

Volumn 137, Issue 9, 2012, Pages

  Sandhoefer, B ^a   Neese, F ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTANT MAGNETIC FIELDS; DENSITY FUNCTIONAL THEORIES (DFT); DIATOMIC MOLECULES; DIHYDRIDES; ELECTRON PARAMAGNETIC RESONANCE SPECTRUM; FOLDY-WOUTHUYSEN TRANSFORMATIONS; LINEAR-RESPONSE THEORY; MATHEMATICAL PROPERTIES; ONE-ELECTRON CONTRIBUTION; PERIODIC TABLE; PHYSICAL INTERPRETATION; RELATIVISTIC CALCULATIONS; SECOND ORDERS; TEST SETS; TRANSFORMATION MATRICES; TRANSITION-METAL COMPLEX;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; HAMILTONIANS; LINEAR TRANSFORMATIONS; MAGNETIC FIELDS; MAGNETIC RESONANCE; METAL COMPLEXES; PARAMAGNETISM; RARE EARTH ELEMENTS; RELATIVITY; TENSORS; TRANSITION METALS;

MATHEMATICAL TRANSFORMATIONS;

ORGANOMETALLIC COMPOUND;

ARTICLE; CHEMISTRY; ELECTRON; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; REPRODUCIBILITY;

ELECTRONS; MAGNETIC RESONANCE SPECTROSCOPY; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; REPRODUCIBILITY OF RESULTS;

EID: 84866130434     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4747454     Document Type: Article

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