Accurate Born-Oppenheimer calculations of the low-lying c 3∑g+ and a3∑ u+ excited states of helium dimer

Michele Pavanello, Mauricio Cafiero, Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

16 Citations (Scopus)

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

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Helium
Excited states
Dimers
helium
dimers
Wave functions
atomic energy levels
excitation
Carrier concentration
wave functions
Geometry
estimates
geometry
energy

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Accurate Born-Oppenheimer calculations of the low-lying c 3∑g+ and a3∑ u+ excited states of helium dimer. / Pavanello, Michele; Cafiero, Mauricio; Bubin, Sergiy; Adamowicz, Ludwik.

In: International Journal of Quantum Chemistry, Vol. 108, No. 12 SPEC. ISS., 10.2008, p. 2291-2298.

Research output: Contribution to journalArticle

Pavanello, Michele ; Cafiero, Mauricio ; Bubin, Sergiy ; Adamowicz, Ludwik. / Accurate Born-Oppenheimer calculations of the low-lying c 3∑g+ and a3∑ u+ excited states of helium dimer. In: International Journal of Quantum Chemistry. 2008 ; Vol. 108, No. 12 SPEC. ISS. pp. 2291-2298.
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