Development of new tools for local electron distribution analysis

Résumé

This thesis focuses in the development and application of new tools for the analysis of the electron distribution in molecules, focusing on the concepts of local spins, and oxidation state. The thesis can be divided into three parts. The first one deals with the formulation of a new atom in molecule definition reproducing to some extent the results of the QTAIM (Quantum theory of atoms in molecules) analysis at a much reduced computational cost. In the second part we propose a new methodology to obtain local spins from wave function analysis and we relate local spins with the chemical bond and the radical character of molecules. Finally, we study the electron configurations of the atom within the molecule and retrieve their oxidation states from a particular analysis of the effective atomic orbitals (eff-AOs)