Quantum information from selected elementary chemical reactions: Maximum entangled transition state

Esquivel, Rodolfo O.; Molina-Espíritu, Moyocoyani; Plastino, A.; Dehesa, J. S.

doi:10.1002/qua.24926

Cited by 8 publications

(13 citation statements)

References 82 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Although information entropies have been used for a variety of studies in chemistry, 39 applications of entanglement measures in chemical systems are very scarce. For instance, in recent studies the relation between Transition State (TS) in an IRC(intrinsic reaction path) chemical reaction and quantum entanglement has been analyzed in order to define a new chemical state known as Maximum Entangled Transition State (METS), which has been linked to chemical reactivity 40 Traditionally, the concept of reactivity has been associated to a large number of chemical properties, e.g. hardness, activity, electronegativity, chemical potential, etc., which measure the extent at which chemical systems can interact.…”

Section: Introductionmentioning

confidence: 99%

Quantum Entanglement and Chemical Reactivity

Molina-Espíritu

Esquivel

López-Rosa

et al. 2015

J. Chem. Theory Comput.

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionmentioning

confidence: 99%

Quantum Entanglement and Chemical Reactivity

Molina-Espíritu

Esquivel

López-Rosa

et al. 2015

J. Chem. Theory Comput.

View full text Add to dashboard Cite

show abstract

“…The application of classical information‐theoretic measures, for example, Shannon entropy, into atomic system reveal deeper knowledge of the electron correlation, density functionals, and distinct spectroscopic phenomena in investigating the structure and dynamics of atomic system . The Shannon entropy in the position and momentum spaces are defined as

S_{ρ} = - \int ρ (\overset{r}{true}) \ln ρ (\overset{r}{true}) d \overset{r}{true},

S_{γ} = - \int γ (\overset{p}{true}) \ln γ (\overset{p}{true}) d \overset{p}{true},

where

ρ (\overset{r}{true})

and

γ (\overset{p}{true})

denote the normalized one‐electron densities in position and momentum spaces, respectively.…”

Section: Introductionmentioning

confidence: 99%

Benchmark values of Shannon entropy for spherically confined hydrogen atom

Jiao

Zan

Zhang

et al. 2017

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The information-theoretic measure of confined hydrogen atom has been investigated extensively in the literature. However, most of them were focused on the ground state and accurate values of information entropies, such as Shannon entropy, for confined hydrogen are still not determined. In this work, we establish the benchmark results of the Shannon entropy for confined hydrogen atom in a spherical impenetrable sphere, in both position and momentum spaces. This is done by examining the bound state energies, the normalization of wave functions, and the scaling property with respect to isoelectronic hydrogenic ions. The angular and radial parts of Shannon entropy in two conjugate spaces are provided in detail for both free and confined hydrogen atom in ground and several excited states. The entropies in position space decrease logarithmically with decreasing the size of confinement, while those in momentum space increase logarithmically. The Shannon entropy sum, however, approaches to finite values when the confinement radius closes to zero. It is also found that the Shannon entropy sum shares same trend for states with similar density distributions. Variations of entropy for nodeless bound states are significantly distinct form those owning nodes when changing the confinement radius. K E Y W O R D S confined hydrogen atom, momentum space, radial entropy, Shannon entropy Int J Quantum Chem. 2017;117:e25375. https://doi.org/10.1002/qua.25375.

show abstract

“…ζ vN ≥ 0, being zero for non-entangled fermionic systems (states with Slater rank one). 10 We are now able to extend the applications of the quantum information theory to quantify the likely entanglement between pairs of LMO excitations using polarization propagators. As mentioned in previous sections they were also expressed applying perturbation theory in such a way that we can include different levels of correlation for the interaction among orbital excitations.…”

Section: Quantification Of Entangled States and Entangled Lmo Excitatmentioning

confidence: 99%

“…Reiher and collaborators' analysis of the bond-forming and bond-breaking processes showed how single-orbital entropy can be employed to monitor the cleavage of chemical bonds 8 and the estimation of bond orders of simple diatomic and polyatomic molecules. 7,9 Entanglement is also used to estimate entangled transition states 10 and dissociation process of diatomic molecules. 11 troscopy is one of the experimental resources applied to implement and verify quantum algorithms.…”

Section: Introductionmentioning

confidence: 99%

Polarization propagator theory and the entanglement between MO excitations

Millán

Giribet

Aucar

2018

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

Entanglement is at the core of quantum physics and so, one may conjecture that it should have some influence on atomic and molecular response properties. The usual way of treating entanglement is by applying information theory via the von Newman entropy. Given that the principal propagator is the operator that contains the physical information that arises due to the transmission of the effects of two external perturbations through the electronic framework of a quantum system, it should have in it the information necessary to quantify the likely entanglement among molecular orbital excitations. In this article we first propose a proper density matrix and from it, the way to quantify entangled excitations by using information theory. The NMR J-couplings are among the best candidates to learn about the potentialities of this formalism. We applied this new tool to analyze the famous Karplus rule and found a relationship between the dihedral angular dependence and the entanglement. We also found that the entangled excitations are related to electron correlation. The new formalism can be applied to all other response properties.

show abstract

Quantum information from selected elementary chemical reactions: Maximum entangled transition state

Cited by 8 publications

References 82 publications

Quantum Entanglement and Chemical Reactivity

Quantum Entanglement and Chemical Reactivity

Benchmark values of Shannon entropy for spherically confined hydrogen atom

Polarization propagator theory and the entanglement between MO excitations

Contact Info

Product

Resources

About