Skip to Main content Skip to Navigation
Theses

Étude théorique de complexes de Fer par la théorie de la fonctionnelle de la densité: Application au problème de piégeage de spin

Abstract : This work was a study of iron (II) complexes and specialy, consist to describe the light induced excited spin state trapping (LIESST) phenomena. The size of the molecules showing this property was around 100 atoms, so the density functional theory (DFT) was the method of choice. In this study, the limit of applications of the DFT to iron(II) complexes was evaluated by comparing this DFT results with ab initio results and then with experimental results. It was shown that the exchange term of the exchange-correlation functionals most influence the capacity to well describe Delta E_{HL} and Delta r_{HL}. The OLYP functional (GGA functional) allow the better description of this complexes. The energies to be described being in the order of the chemical precision (kcal/mol), the exchange functional should be improved in order to give more accurate results.
Document type :
Theses
Complete list of metadatas

https://tel.archives-ouvertes.fr/tel-00256593
Contributor : Antony Fouqueau <>
Submitted on : Friday, February 15, 2008 - 4:52:11 PM
Last modification on : Friday, November 6, 2020 - 4:12:56 AM
Long-term archiving on: : Thursday, May 20, 2010 - 6:58:52 PM

File

Identifiers

  • HAL Id : tel-00256593, version 1

Collections

CNRS | UJF | UGA

Citation

Antony Fouqueau. Étude théorique de complexes de Fer par la théorie de la fonctionnelle de la densité: Application au problème de piégeage de spin. Autre. Université Joseph-Fourier - Grenoble I, 2005. Français. ⟨tel-00256593⟩

Share

Metrics

Record views

651

Files downloads

273