DOI

  • Sergey A. Astashkevich
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
Дата раннего онлайн-доступа17 июн 2019
DOI
СостояниеОпубликовано - 2019

    Предметные области Scopus

  • Физика и астрономия (все)

    Области исследований

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

ID: 43903305