Author, as appears in the article.: Domingo, A. Sousa, S. De Graaf, C.
Papper version: info:eu-repo/semantics/submittedVersion
Department: Química Física i Inorgànica
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Abstract: 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.
Entity: Universitat Rovira i Virgili.
Journal publication year: 2014
licence for use: https://creativecommons.org/licenses/by/3.0/es/
First page: 17838
Last page: 17846
Journal volume: 43
Repositori URV