Etude par DFT et TD-DFT de la structure et des propriétés optiques de quelques complexes de métaux de transition.

Abstract

The aim of this work is to provide a detailed analysis of structurals and opticals properties of somes complexs upon time dependent and indepented density functional theory calculation. The first part defines the concepts and methods of quantum chemistry and the approximations used in the calculations the we have performed to determine the differents properties of studied complexs. The second part focuses, on the one hand, ou the description of the ADF code and exposes ou the other hand, the results obtained in study of electronic structure and opticals properties of this complexs. The third part is a description of electrochemical technic used in the developement of ZnO nanotybs, follwed by a discussion of the obtained results.