Atoms in molecules and open quantum systems: some applications

Ángel Martín Pendás
Dpto. Química Física y Analítica, Universidad de Oviedo, Oviedo, Asturias, Espagne

Mercredi 16 Novembre 2022, 11h00

New evidence of the persistence of the electronic structure of atoms in molecules coming from the study of the global and local maxima of the square of the wavefunction is presented [1]. The evidence reinforces the usefulness of approaching an atom-in-a-molecule as an open quantum subsystem. This approach is applied to shed some light on: (i) a long lasting controversy regarding the meaning of local spins [2] and, (ii) the nature of the magnetic spin coupling in simple dinuclear metallic complexes [3].

_________________________________

References :
[1] M. Menéndez-Herrero, J. Munárriz, E. Francisco, and Ángel Martín Pendás, J. Chem. Phys., 156 (2022) 164103.
[2] Ángel Martín Pendás, and E. Francisco, Phys. Chem. Chem. Phys., 23 (2021) 8375.
[7] Ángel Martín Pendás, and E. Francisco, Phys. Chem. Chem. Phys., 24 (2022) 639.