The information theory of the helium atom in screened Coulomb potentials

In this work, we show Hartree–Fock (HF) results for the Shannon entropy, Rényi entropy, Tsallis entropy, Onicescu information energy, and ground‐state properties of the helium atom in screened Coulomb potentials. We solve the HF equations through a numerical grid method where the screened functions...

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Veröffentlicht in:International journal of quantum chemistry 2021-03, Vol.121 (6), p.n/a
1. Verfasser: Martínez‐Flores, César
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Sprache:eng
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Zusammenfassung:In this work, we show Hartree–Fock (HF) results for the Shannon entropy, Rényi entropy, Tsallis entropy, Onicescu information energy, and ground‐state properties of the helium atom in screened Coulomb potentials. We solve the HF equations through a numerical grid method where the screened functions model two plasma environments: the Debye–Hückel screening (DHS) and the exponential‐cosine‐screened‐Coulomb (ECSC) model potentials. For plasma conditions near to the energy ionization, for the Shannon entropy, we report an increase of the ∼80% and ∼60% for the DHS and ECSC potentials concerning the unscreened case. A similar situation is found for the Rényi and Tsallis entropies where an increase of ∼86% and ∼57% is reported in the presence of the DHS and ECSC potential functions. Our results allow us to obtain knowledge of the information theory parameters in the description of the electron localization for the helium atom screened by the DHS and ECSC potentials. Finally, our information theory findings in the absence of the screening functions are in excellent agreement with the available results found in the literature. The Shannon entropy (S[ρ]) has been proposed as an indicator of the localization of electron density in confined atomic systems. In this work, we show results for the 1s2 1S Helium atom in screened Coulomb potentials that describe plasma environments. We find the ionization of the 1s orbital energy in the screened potentials where the S[ρ] reaches an increase of ∼80% in comparison with the absence of plasma medium. Results are compared with other theoretical approaches.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.26529