Author, as appears in the article.: Domingo, A. Sousa, S. De Graaf, C.
Department: Química Física i Inorgànica
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.
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Last page: 17846
Journal volume: 43
Papper version: info:eu-repo/semantics/submittedVersion
Link to the original source: http://pubs.rsc.org/en/Content/ArticleLanding/2014/DT/C4DT02294G#!divAbstract
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Article's DOI: 10.1039/C4DT02294G
Entity: Universitat Rovira i Virgili.
Journal publication year: 2014
First page: 17838
Repositori URV