Entanglement Signatures in the Dissociation of the Hydrogen Molecule

Details

Supervisors

Génévriez, Matthieu ; Urbain, Xavier

Faculty

Faculté des sciences

Degree label

Master [120] en sciences physiques, à finalité approfondie

Abstract

When a molecule dissociates, the atomic fragments can be in an entangled state. Recent experiments have attempted to detect the signatures of entanglement in molecular dissociation, and their results have shown that such signatures can be rather elusive. On the theoretical side, models capable of explaining the ensemble of experimental results on the H2 molecule and predicting where entanglement signatures can be found are not available in the literature. Motivated by this absence, we develop a method that constructs, from first principles, the molecular states suitable for studying the atomic entanglement upon dissociation of the H2 molecule into two H(2p) atoms. Our description is based on the microscopic states of the underlying particles (nuclei and electrons), takes into account all the symmetries of the molecule, and includes the spin-orbit interaction that dominates when the two atoms move away from each other after dissociation. With this model we have determined the molecular states at the end of the dissociation process, which are more complex but also more realistic than those predicted by previous semi-empirical models. We also propose a criterion for determining whether a molecular state is entangled. Our results provide a springboard for predicting and searching for entanglement signatures in the dissociation of the H2 molecule and other diatomic homonuclear molecules.