Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH +

Michele Pavanello, Sergiy Bubin, Marcin Molski, Ludwik Adamowicz

Research output: Contribution to journalArticle

31 Scopus citations

Abstract

Very accurate calculations of the pure vibrational spectrum of the He H+ ion are reported. The method used does not assume the Born-Oppenheimer approximation, and the motion of both the electrons and the nuclei are treated on equal footing. In such an approach the vibrational motion cannot be decoupled from the motion of electrons, and thus the pure vibrational states are calculated as the states of the system with zero total angular momentum. The wave functions of the states are expanded in terms of explicitly correlated Gaussian basis functions multipled by even powers of the internuclear distance. The calculations yielded twelve bound states and corresponding eleven transition energies. Those are compared with the pure vibrational transition energies extracted from the experimental rovibrational spectrum.

Original languageEnglish (US)
Article number104306
JournalJournal of Chemical Physics
Volume123
Issue number10
DOIs
StatePublished - Sep 8 2005

ASJC Scopus subject areas

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

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