Communication Dans Un Congrès Année : 2022

How can excited states help understand the chemical Selectivity of molecules in their ground state

Résumé

Using information pertaining to excited states to predict or rationalize the reactivity of a molecule is deeply rooted in the Perturbation Theory of Quantum Mechanics. Indeed, the perturbation theory starts by projecting the perturbed wave function upon the excited states wave function of the unperturbed system. The pioneers that used this approach to describe the reactivity of the ground state were Walsh [1], Pearson [2,3], Bader [4] and Salem [5] and then Nagy [6]. They even proposed a set of rules based symmetry to unveil which excited states are able to drive the reaction. We have tried for several years to follow their footsteps. Very recently we have looked at the electron density polarization through transition densities [7].

Domaines

Fichier principal
Vignette du fichier
Abstract_DFT2022.pdf (485.57 Ko) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)
Licence

Dates et versions

hal-04785520 , version 1 (20-11-2024)

Licence

Identifiants

  • HAL Id : hal-04785520 , version 1

Citer

Frédéric Guégan, Henry Chermette, Lynda Merzoud, Christophe Morell. How can excited states help understand the chemical Selectivity of molecules in their ground state. 19th International Conference on Density Functional Theory and its Applications, Pr. Frank de Proft, Aug 2022, Bruxelles, Belgium. ⟨hal-04785520⟩
78 Consultations
138 Téléchargements

Partager

  • More