Autor segons l'article: Domingo, A. Sousa, S. De Graaf, C.
Versió de l'article dipositat: info:eu-repo/semantics/submittedVersion
Departament: Química Física i Inorgànica
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
Resum: Accurate electronic structure calculations of the lowest excited states have been performed on twenty snapshots of a molecular dynamics simulation of [Fe(bpy)3]2+ dissolved in water. The thermal motion distorts the structure of the complex from its average D3 symmetry, causing the localization on one bipyridine ligand of the excited electron in the metal-to-ligand charge transfer (MLCT) state. The excitation energy is about 0.25 eV lower than that for the delocalized description of the MLCT state and is in good agreement with experiments. The composition of the MLCT band is carefully analyzed and the effect of thermal motion on the mechanism of light-induced spin crossover is discussed.
Entitat: Universitat Rovira i Virgili.
Any de publicació de la revista: 2014
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
Pàgina inicial: 17838
Pàgina final: 17846
Volum de revista: 43
Repositori URV