Nonrelativistic molecular quantum mechanics without approximations: Electron affinities of LiH and LiD

Sergiy Bubin, Ludwik Adamowicz

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A complete nonrelativistic Hamiltonians for the LiH and LiD systems was investigated. The adiabatic electron affinities of LiH and LiD were 0.342±0.012 eV for the former and 0.337±0.012 eV for the latter system. The ground state noadiabatic wave functions were optimized for the systems expanding them in terms of n-particles explicity. With 3600 functions in the expansion the lowest ever ground state energies of LiH, LiD, LiH - and LiH - were obtained.

Original languageEnglish
Pages (from-to)6249-6253
Number of pages5
JournalJournal of Chemical Physics
Issue number13
Publication statusPublished - Oct 1 2004


ASJC Scopus subject areas

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

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