Artículo
On the quantum origin of few response properties
Fecha de publicación:
12/2020
Editorial:
American Institute of Physics
Revista:
Journal of Chemical Physics
ISSN:
0021-9606
e-ISSN:
1089-7690
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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 H2O2 molecule.
Palabras clave:
QUANTUM ORIGIN
,
MOLECULAR PROPERTIES
,
ENTANGLEMENT
,
POLARIZATION PROPAGATOR
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Identificadores
Colecciones
Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos(IMIT)
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Citación
Millán, Leonardo Andrés; Giribet, Claudia Gloria; Aucar, Gustavo Adolfo; On the quantum origin of few response properties; American Institute of Physics; Journal of Chemical Physics; 153; 22; 12-2020; 1-8
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