Mutual Information in Conjugate Spaces for Neutral Atoms and Ions

Abstract

The discrepancy among one-electron and two-electron densities for diverse N-electron atomss, enclosing neutral systems (with nuclear charge Z=N) and charge-one ions (|N−Z|=1), is quantified by means of mutual information, I, and Quantum Similarity Index, QSI, in the conjugate spaces position/momentum. These differences can be interpreted as a measure of the electron correlation of the system. The analysis is carried out by considering systems with a nuclear charge up to Z=103 and singly charged ions (cations and anions) as far as N=54. The interelectronic correlation, for any given system, is quantified through the comparison of its double-variable electron pair density and the product of the respective one-particle densities. An in-depth study along the Periodic Table reveals the importance, far beyond the weight of the systems considered, of their shell structure.

Differential Shannon Entropies and Mutual Information in a Curve Crossing System: Adiabatic and Diabatic Decompositions

“…Entropies have been employed in connection with chemical dynamics. − Studies on different entropic measures used to characterize chemical reactions, neutral atoms, and ions , have also been presented. For a recent review on further chemical applications, see ref .…”

“…There exist different approaches to characterize particle correlations, see, e.g., refs – , – . In our example, two functions are treated with respect to this aspect.…”

A two-dimensional harmonic oscillator confined in a circle in the presence of a constant electric field: an informational approach

“…Some examples are as follows: chemical reactivity, structure of atoms and molecules, derivation of equations of physics, imagenology, seismology and quantum computation, the analysis of Dirac and non-relativistic oscillators among others [50][51][52][53][54][55][56][57][58] Studies related to entropic measurements in quantum systems have been increasing in recent years. Shannon entropy and Fisher information have been employed as information theoretical measures in diatomic molecules with generalized Kratzer potential [59], in the study of correlation in the confined helium [60] ant two-electron systems [61], and many electron neutral atoms and ions [62]. Corzo et al [63] studied the localizationdelocalization of a free particle in a quantum corral using Shannon entropy and radial variance.…”

Differential Shannon entropies and correlation measures for Born–Oppenheimer electron–nuclear dynamics: numerical results and their analytical interpretation

“…14-18. Here we also mention investigations on different entropic measures used to characterize chemical reactions, 19 neutral atoms and ions. 20,21 The above discussed example refers to a single particle harmonic oscillator motion. However, the entropy concept can easily be extended to several interacting particles.…”

“…Here we also mention investigations on different entropic measures used to characterize chemical reactions, 19 neutral atoms and ions. 20,21…”