Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches

Journal of Physical Chemistry A

Volumn 114, Issue 39, 2010, Pages 10750-10758

  Duboc, Carole ^a   Ganyushin, Dmitry ^b   Sivalingam, Kantharuban ^b   Collomb, Marie Noëlle ^a   Neese, Frank ^b,c  

^a UNIVERSITÉ JOSEPH FOURIER   (France)

^b UNIVERSITY OF BONN   (Germany)

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

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE SPECTROSCOPY; FORECASTING; HYDROGEN BONDS; LARGE SCALE SYSTEMS; LIGANDS; MAGNETIC ANISOTROPY; PERTURBATION TECHNIQUES; WAVE FUNCTIONS; X RAY DIFFRACTION;

COMPLETE ACTIVE SPACE SELF CONSISTENT FIELDS; MAGNETOSTRUCTURAL CORRELATIONS; MULTIREFERENCE WAVE FUNCTIONS; NITROGEN-BASED LIGANDS; OCTAHEDRAL DISTORTION; RESTRICTED OPEN SHELL KOHN SHAMS; SPIN-SPIN INTERACTION; ZERO-FIELD SPLITTINGS;

MANGANESE COMPOUNDS;

EID: 77957293258     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp107823s     Document Type: Article

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