On the role of the metal-to-ligand charge transfer states in the light-induced spin crossover in FeII (bpy)3

International Journal of Quantum Chemistry

Volumn 111, Issue 13, 2011, Pages 3385-3393

  Graaf, Coen De ^a,b   Sousa, Carmen ^c  

^a UNIVERSITAT ROVIRA I VIRGILI   (Spain)

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

^c UNIVERSITY OF BARCELONA   (Spain)

Author keywords

ab initio; caspt2; LIESST; spin crossover

Indexed keywords

AB INITIO; CASPT2; COMPLETE ACTIVE SPACE; DEACTIVATION MECHANISM; EQUILIBRIUM DISTANCES; EQUILIBRIUM GEOMETRIES; HIGH SPIN STATE; LIESST; METAL-TO-LIGAND CHARGE TRANSFER STATE; RELATIVE ENERGIES; SECOND ORDER PERTURBATION THEORY; SPIN COUPLINGS; SPIN CROSSOVERS; SPIN-ORBIT COUPLINGS;

CHARGE TRANSFER; ION EXCHANGE; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY;

LIGANDS;

EID: 79961009995     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22991     Document Type: Article

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