Assessment of density functionals for the high-spin/low-spin energy difference in the low-spin iron(II) tris(2,2′-bipyridine) complex

ChemPhysChem

Volumn 6, Issue 7, 2005, Pages 1393-1410

  Lawson Daku, Latévi Max ^a   Vargas, Alfredo ^a   Hauser, Andreas ^a   Fouqueau, Antony ^b   Casida, Mark Earl ^b  

^a UNIVERSITY OF GENEVA   (Switzerland)

^b Centre National de la Recherche Scientifique   (France)

Author keywords

Density functional calculations; High spin low spin relaxation; Iron(II) complexes; Spin crossover; Time resolved spectroscopy

Indexed keywords

BOND LENGTH; DENSITY FUNCTIONAL THEORY; HYDRAULIC STRUCTURES; LASER SPECTROSCOPY; RATE CONSTANTS; SPIN DYNAMICS; TEMPERATURE;

BOND LENGTH DIFFERENCES; IRON COMPLEX; LOW TEMPERATURE DYNAMICS; RELAXATION RATE CONSTANT; SPIN CROSSOVERS; SPIN RELAXATION; STRUCTURAL ASSUMPTION; TIME-RESOLVED SPECTROSCOPY;

IRON COMPOUNDS;

EID: 22444433482     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200400584     Document Type: Article

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