Comparison of information-theoretic products and inequalities for the lowest bound and unbound electronic states of H2+ based on exact calculation

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Abstract

A study of information-theoretic properties of molecular bond on the example of the ground (bound) and the lowest excited (unbound) states of H was conducted. Data about general information-theoretic measures, information products (Cramér-Rao, Fisher-Shannon information, and LMC complexity) and their inequalities in position and momentum spaces as a function of internuclear distance –20 a.u. were obtained by an exact numerical calculation of the wave function. A systematic correlation between these information products was established. It was found that LMC complexity is most sensitive and detailed among these information products. A clear correlation between accuracy of determination of energy and information products in the simplest LCAO model compared to results of the exact calculation was observed.
Original languageEnglish
Pages (from-to)2854-2861
JournalPhysics Letters A
Volume383
Issue number24
Early online date17 Jun 2019
DOIs
StatePublished - 2019

Scopus subject areas

  • Physics and Astronomy(all)

Keywords

  • Fisher information
  • Hydrogen molecular ion
  • LMC complexity
  • Molecular bond
  • Shannon information entropy
  • Uncertainty relations

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