title: Quantum Entanglement and Chemical Reactivity.
abstract: The water molecule and a hydrogenic abstraction reaction are used to explore in detail some quantum entanglement features of chemical interest. We illustrate that the energetic and quantum-information approaches are necessary for a full understanding of both the geometry of the quantum probability density of molecular systems and the evolution of a chemical reaction. The energy and entanglement hypersurfaces and contour maps of these two models show different phenomena. The energy ones reveal the well-known stable geometry of the models, whereas the entanglement ones grasp the chemical capability to transform from one state system to a new one. In the water molecule the chemical reactivity is witnessed through quantum entanglement as a local minimum indicating the bond cleavage in the dissociation process of the molecule. Finally, quantum entanglement is also useful as a chemical reactivity descriptor by detecting the transition state along the intrinsic reaction path in the hypersurface of the hydrogenic abstraction reaction corresponding to a maximally entangled state.
authors.forename: M
authors.initials: M
authors.lastname: Molina-Espíritu
authors.forename: R O
authors.initials: RO
authors.lastname: Esquivel
authors.forename: S
authors.initials: S
authors.lastname: López-Rosa
authors.forename: J S
authors.initials: JS
authors.lastname: Dehesa