Lower vibrational transitions of the 3He4He + ion calculated without the Born-Oppenheimer approximation and with leading relativistic corrections

Sergiy Bubin, Monika Stanke, Ludwik Adamowicz

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Very accurate variational calculations of the five lowest vibrational states of the 3He4He+ ion are carried out within a framework that does not assume the Born-Oppenheimer (BO) approximation, i.e., treating the two nuclei and three electrons forming the system on an equal footing. The non-BO wave functions are expanded in terms of one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance. The wave functions are used to calculate the leading relativistic corrections. The approach reproduces the experimental 3He4He+ fundamental transition within 0.055 cm-1 and similar accuracy is expected for the higher yet unmeasured vibrational transitions determined in the present calculations.

Original languageEnglish
Pages (from-to)229-231
Number of pages3
JournalChemical Physics Letters
Volume500
Issue number4-6
DOIs
Publication statusPublished - Nov 19 2010

ASJC Scopus subject areas

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

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