Discontinuity of Shannon information entropy for two-electron atoms

Qicun Shi, Sabre Kais

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

Atomic Shannon information entropies are computed using Hyllerass-type basis functions for the helium isoelectronic series. As one varies the nuclear charge Z for the two-electron atoms, finite size scaling analysis shows that the system exhibits a critical point of the ground state energy at λc = 1/Zc = 1.0971 ± 0.0005 with a critical exponent α = 1, E(λ) ∼ (λ - λc) α. At the critical point, the ground state energy becomes degenerate with the hydrogenic threshold. The Shannon information entropy develops a step-like discontinuity at λc. Further analysis indicates that the entropy as a function of λ is proportional to the first derivative of the energy with respect to λ. The critical exponent for the entropy αs = 0, S(λ) ∼ (λ - λc)αs.

Original languageEnglish
Pages (from-to)127-131
Number of pages5
JournalChemical Physics
Volume309
Issue number2-3
DOIs
Publication statusPublished - 14 Mar 2005
Externally publishedYes

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discontinuity
Entropy
entropy
Atoms
Electrons
Ground state
atoms
critical point
electrons
exponents
Helium
ground state
energy
helium
Derivatives
scaling
thresholds

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Discontinuity of Shannon information entropy for two-electron atoms. / Shi, Qicun; Kais, Sabre.

In: Chemical Physics, Vol. 309, No. 2-3, 14.03.2005, p. 127-131.

Research output: Contribution to journalArticle

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