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Characteristic features of Shannon information entropy of confined atoms
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10.1063/1.2008212
By K. D. Sen1,a)
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Affiliations:
a) Electronic mail: sensc@uohyd.ernet.in
J. Chem. Phys. 123, 074110 (2005)
/content/aip/journal/jcp/123/7/10.1063/1.2008212
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/7/10.1063/1.2008212

## Figures

FIG. 1.

The model of shell confinement within the concentric spherical shell of impenetrable boundaries. The radius of inner and outer boundaries are the variables which define the confinement.

FIG. 2.

(a) The variation with the radius of confinement of Shannon information entropy in position space and Shannon information entropy in momentum space for the H-like atoms in the ground state. (b) The variation with the radius of confinement of Shannon information entropy sum for the H-like atoms in the ground state.

FIG. 3.

The variation with the radius of confinement of Shannon information entropy sum for the He-like atoms in the ground state. The results are derived from the BLYP functional.

FIG. 4.

The variation with the radius of confinement of Shannon information entropy sum for the ground-state Li and B atoms. The results are derived from the KLI functional.

FIG. 5.

A comparison of the variation with the radius of confinement of Shannon information entropy sum for the H atom in the excited state with that in the ground state.

FIG. 6.

The variation with the radius of confinement of Shannon information entropy sum for the and atom in the shell-confined state (see Fig. 1). The inner radius is fixed at for both atoms. The results for He are derived using the BLYP functional.

## Tables

Table I.

The numerical results of total energy, the Shannon entropy in position space , in momentum space , and the Shannon entropy sum , for the ground-state H-like atoms: H, , and . All values are in a.u. The last entry under each atom refers to the free state.

Table II.

The numerical values of total energy, the Shannon entropy in position space , in momentum space , and the Shannon entropy sum , for the ground-state He-like atoms: , He, and , using the BLYP functional. All values are in a.u.

/content/aip/journal/jcp/123/7/10.1063/1.2008212
2005-08-24
2014-04-23

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