Molecular Response Properties, Electron Correlation, and Quantum Entanglement
Abstract
There is an ever-increasing interest in studying the properties and main characteristics of entangled atomic and molecular quantum states. As a matter of fact, merging two different areas of research like information theory and quantum physics/chemistry gives new insights to understand from a different framework some of the most basic quantum phenomena. In line with this, the calculation and analysis of the electronic origin of some molecular response properties, like the NMR J-coupling, require the consideration of electron correlation (quantum and classical) and the fact that some response properties could arise from nonlocal interactions. In the case of J-couplings, the change of energy due to the flip-flop of one nuclear magnetic dipole moment that is influenced (directly or indirectly) by the flip-flop of another one has its correlate in the NMR spectra. Besides, from a theoretical perspective, this J-coupling interaction is described and calculated using the electronic framework. In the past few years, we started the development of a theory that introduces a new kind of entanglement that occurs among pairs of excitations of molecular orbitals (MOs). In this work, we give the most general expression of such a theory showing that the entanglement is not dependent on the spin-dependence of the external perturbations. We applied this theory to the analysis of vicinal J-couplings between fluorine nuclei in 1,2-difluoroethane, and we show that there is an entanglement…
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