The dissociation energy of He 2 +

Charles W. Bauschlicher, Harry Partridge, David M Ceperley

Research output: Contribution to journalArticlepeer-review

Abstract

Ab initio potential energy curves for He2+ are computed using full CI wavefunctions in conjunction with large Gaussian and Slater basis sets. The computed curves yield rotational-vibrational transitions with errors of less than 1 cm-1. They also yield quasibound levels with energies and lifetimes in reasonable agreement with translational spectroscopy measurements. The best De is estimated to be 2.470 eV. Green's function Monte Carlo calculations yield a very similar value, 2.466 ± 0.005.

Original languageEnglish (US)
Pages (from-to)183-188
Number of pages6
JournalChemical Physics Letters
Volume160
Issue number2
DOIs
StatePublished - Aug 4 1989

ASJC Scopus subject areas

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

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