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

Michele Pavanello, Sergiy Bubin, Marcin Molski, Ludwik Adamowicz

Research output: Contribution to journalArticle

29 Citations (Scopus)

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
Article number104306
JournalJournal of Chemical Physics
Volume123
Issue number10
DOIs
Publication statusPublished - Sep 8 2005
Externally publishedYes

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Vibrational spectra
vibrational spectra
Born approximation
Electrons
Angular momentum
Wave functions
Born-Oppenheimer approximation
Ions
vibrational states
electrons
angular momentum
wave functions
nuclei
energy
ions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH + . / Pavanello, Michele; Bubin, Sergiy; Molski, Marcin; Adamowicz, Ludwik.

In: Journal of Chemical Physics, Vol. 123, No. 10, 104306, 08.09.2005.

Research output: Contribution to journalArticle

Pavanello, Michele ; Bubin, Sergiy ; Molski, Marcin ; Adamowicz, Ludwik. / Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH + In: Journal of Chemical Physics. 2005 ; Vol. 123, No. 10.
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