On the quantum origin of few response properties

• Published in: The Journal of chemical physics Vol. 153; no. 22; p. 221101
• Main Authors: Millán, Leonardo A, Giribet, Claudia G, Aucar, Gustavo A
• Format: Journal Article
• Language: English
• Published: United States 14.12.2020
• ISSN: 1089-7690
• DOI: 10.1063/5.0027545

In modern physics, the entanglement between quantum states is a well-established phenomenon. Going one step forward, one can conjecture the likely existence of an entanglement between excitations of one-particle quantum states. Working with a density matrix that is well defined within the polarization propagator formalism, together with information theory, we found that the quantum origin of, at least, few molecular response properties can be described by the entanglement between two pairs of virtual excitations of molecular orbitals (MOs). With our model, we are able to bring new insights into the electronic mechanisms that are behind the transmission, and communication, of the effects of a given perturbation to the whole electronic system described by the Hamiltonian of an unperturbed quantum system. With our entanglement model, we analyzed the electronic origin of the Karplus rule of nuclear magnetic resonance spectroscopy, a well-known empirical phenomenon, and found that this rule is straightforwardly related to the behavior of entangled MO excitations. The model compound used to show it is the H O molecule.