1 research outputs found
Quantum Entanglement and Chemical Reactivity
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