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

Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

41 Scopus citations

Abstract

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 (US)
Pages (from-to)6249-6253
Number of pages5
JournalJournal of Chemical Physics
Volume121
Issue number13
DOIs
StatePublished - Oct 1 2004

ASJC Scopus subject areas

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

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