Shannon‐information entropy sum in the confined hydrogenic atom
Saúl J. C. Salazar, Humberto G. Laguna, Vinod Prasad +1 more
Abstract The appearance of critical points in the Shannon entropy sum as a function of confinement radius, in ground and excited state confined hydrogenic systems, is discussed. We illustrate that the Coulomb potential in tandem with the hard sphere confinement are responsible for these points. The positions of these points are observed to vary with the intensity of the potential. The effects of the Coulomb potential on the system are further probed, by examining the differences between the densities of the confined atom and those of the particle confined in a spherical box, for the same confinement radius. These differences are quantified by using Kullback‐Leibler and cumulative residual Kullback‐Leibler distance measures from information theory. These measures detect that the effects of the Coulomb potential are squeezed out of the system as the confinement radius decreases. That is, the confined atom densities resemble the particle in a box ones, for smaller confinement radii. Furthermore, the critical points in the entropy sum lie in the same regions where there are changes in the distance measures, as the atom behaves more particle in a spherical box‐like. The analysis is further complemented by examination of the derivative of the entropy sum with respect to confinement radius. This study illustrates the inhomogeneity in the magnitudes of the derivatives of the entropy sum components and their dependence on the Coulomb potential. A link between the derivative and the entropic force is also illustrated and discussed. Similar behaviors are observed when the virial ratio is compared to the entropic power one, as a function of confinement radius.
International Journal of Quantum Chemistry•Feb 21, 2020•33 citations