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

Результат исследований: Научные публикации в периодических изданияхстатьярецензирование

1 Цитирования (Scopus)

Аннотация

A study of information-theoretic properties of molecular bond on the example of the ground (bound) 1sg and the lowest excited (unbound) 2pu states of H2+ 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 R=0.2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.
Язык оригиналаанглийский
Страницы (с-по)2854-2861
ЖурналPhysics Letters A
Том383
Номер выпуска24
Ранняя дата в режиме онлайн17 июн 2019
DOI
СостояниеОпубликовано - 2019

Предметные области Scopus

  • Физика и астрономия (все)

Ключевые слова

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

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