Lower bound to the- Long-range interaction energy of two identical rare gas atoms in the restricted Hartree-Fock approximation

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Abstract

The localized orbital description for a homonuclear diatomic molecule leads to a lower bound for the interaction energy of two identical rare gas atoms, computed in the restricted Hartree-Fock (RHF) approximation. At all sufficiently large internuclear separations, the lower bound is positive, implying that the interaction energy must approach zero from above. Therefore the RHF approximation cannot predict any asymptotic attractive interaction for systems consisting of two like rare gas atoms.

Original languageEnglish (US)
Pages (from-to)44-46
Number of pages3
JournalThe Journal of Chemical Physics
Volume59
Issue number1
DOIs
StatePublished - Jan 1 1973

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Hartree approximation
Noble Gases
rare gases
Atoms
atoms
interactions
diatomic molecules
Molecules
energy
orbitals

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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abstract = "The localized orbital description for a homonuclear diatomic molecule leads to a lower bound for the interaction energy of two identical rare gas atoms, computed in the restricted Hartree-Fock (RHF) approximation. At all sufficiently large internuclear separations, the lower bound is positive, implying that the interaction energy must approach zero from above. Therefore the RHF approximation cannot predict any asymptotic attractive interaction for systems consisting of two like rare gas atoms.",
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