Accurate Born-Oppenheimer calculations of the low-lying c 3g+ and a3u+ excited states of helium dimer

Michele Pavanello, Mauricio Cafiero, Sergiy Bubin, Ludwik Adamowicz

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16 Scopus citations

Abstract

Accurate variational Born-Oppenheimer calculations of the two lowest excited triplet states of the helium dimer at their respective equilibrium geometries are reported. The wave functions of the states are expanded in terms of explicitly correlated Gaussian functions with shifted centers. The obtained energies are the best variational estimates ever calculated for these states. One-electron densities are also presented and discussed. The results are compared with the experimental values and previous calculations.

Original languageEnglish (US)
Pages (from-to)2291-2298
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume108
Issue number12 SPEC. ISS.
DOIs
Publication statusPublished - Oct 2008

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Keywords

  • Born - Oppenheimer
  • Correlated Gaussians
  • Excited states
  • Helium dimmer
  • Nonrelativistic

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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