Information‐entropic measures in free and confined hydrogen atom

Shannon entropy (S), Rényi entropy (R), Tsallis entropy (T), Fisher information (I), and Onicescu energy (E) have been explored extensively in both free H atom (FHA) and confined H atom (CHA). For a given quantum state, accurate results are presented by employing respective exact analytical wave fun...

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Veröffentlicht in:International journal of quantum chemistry 2018-07, Vol.118 (14), p.n/a
Hauptverfasser: Mukherjee, Neetik, Roy, Amlan K.
Format: Artikel
Sprache:eng
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Zusammenfassung:Shannon entropy (S), Rényi entropy (R), Tsallis entropy (T), Fisher information (I), and Onicescu energy (E) have been explored extensively in both free H atom (FHA) and confined H atom (CHA). For a given quantum state, accurate results are presented by employing respective exact analytical wave functions in r space. The p‐space wave functions are generated from respective Fourier transforms—for FHA these can be expressed analytically in terms of Gegenbauer polynomials, whereas in CHA these are computed numerically. Exact mathematical expressions of Rrα,Rpβ, Trα,Tpβ,Er,Ep are derived for circular states of a FHA. Pilot calculations are done taking order of entropic moments (α, β) as (35,3) in r and p spaces. A detailed, systematic analysis is performed for both FHA and CHA with respect to state indices n, l, and with confinement radius (rc) for the latter. In a CHA, at small rc, kinetic energy increases, whereas Sr,Rrα decrease with growth of n, signifying greater localization in high‐lying states. At moderate rc, there exists an interplay between two mutually opposing factors: (i) radial confinement (localization) and (ii) accumulation of radial nodes with growth of n (delocalization). Most of these results are reported here for the first time, revealing many new interesting features. Comparison with literature results, wherever possible, offers excellent agreement. Rényi, Shannon, Tsallis entropy, Fisher information, and Onicescu energy in conjugate spaces have been reported for a confined Hydrogen atom embedded inside a spherical cavity. The effect of confinement is followed in an arbitrary state. It is found to be more prominent on higher‐ n states. At small cavity radius, all these measures behave in stark contrast to that found in free Hydrogen atom. Exact analytical results are offered for the circular states in free H atom.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.25596