Spin crossover in Fe(II) complexes: An ab initio study of ligand θ-donation

International Journal of Quantum Chemistry

Volumn 110, Issue 2, 2010, Pages 331-337

  Domingo, Alex ^a   Carvajal, Maria Àngels ^a   De Graaf, Coen ^a,b  

^a UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

Ab initio; Spin crossover; Transition metal complexes

Indexed keywords

AB INITIO; AB INITIO STUDY; CCSD; CLOSED SHELLS; COUPLED CLUSTERS; COUPLED-CLUSTER CALCULATIONS; ENERGY DEPENDENCE; FE COMPLEXES; LIGAND-TO-METAL CHARGE TRANSFERS; MULTICONFIGURATIONAL WAVE FUNCTIONS; ORBITALS; RELATIVE STABILITIES; SECOND ORDER PERTURBATION THEORY; SPIN CROSSOVERS; SPIN STATE; SPIN-CROSSOVER TRANSITIONS; VALENCE BONDS;

CHARGE TRANSFER; COMPUTATIONAL CHEMISTRY; ION EXCHANGE; LIGANDS; METAL COMPLEXES; PERTURBATION TECHNIQUES; TRANSITION METAL COMPOUNDS; TRANSITION METALS; WAVE FUNCTIONS;

SPIN DYNAMICS;

EID: 75749145119     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22105     Document Type: Conference Paper

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