Coupled cluster calculation of electron affinities of LiF

Ludwik Adamowicz, Rodney J. Bartlett

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

The three lowest states of LiF- have been studied using a combination of numerical Hartree-Fock orbitals and Slatertype orbitals as a basis set for coupled cluster calculations. The ground state electron affinity is 0.31 eV, while in the first excited state of the ion the extra electron is bound by 0.38 × 10-2 eV and in the next state by 0.43 × 10-4 eV. The last value differs from Garrett's non-adiabatic estimate of 0.12 × 10-4 eV, suggesting a breakdown of the Born-Oppenheimer approximation.

Original languageEnglish (US)
Pages (from-to)159-164
Number of pages6
JournalChemical Physics Letters
Volume129
Issue number2
DOIs
StatePublished - Aug 1986
Externally publishedYes

ASJC Scopus subject areas

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

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