Charge asymmetry in HD +

Sergiy Bubin, Eugeniusz Bednarz, Ludwik Adamowicz

Research output: Contribution to journalArticle

27 Scopus citations

Abstract

Expanding the wave functions of the ground and excited states of HD + (or pde) in terms of spherically symmetric explicitly correlated Gaussian functions with preexponential multipliers consisting of powers of the internuclear distance, and using the variational method, we performed very accurate nonadiabatic calculations of all bound states of this system corresponding to the zero total angular momentum quantum number (vibrational states; v=0-22). The total and the transition energies obtained agree with the best available calculations. For each state we computed the expectation values of the d-p, d-e, and p-e interparticle distances. This is the first time these quantities were computed for HD + using rigorous nonadiabatic wave functions. While up to the v=20 state some asymmetry is showing in the d-e and p-e distances, for v=21 and v=22 we observe a complete breakdown of the Born-Oppenheimer approximation and localization of the electron almost entirely at the deuteron.

Original languageEnglish (US)
Article number041102
JournalJournal of Chemical Physics
Volume122
Issue number4
DOIs
StatePublished - Aug 8 2005

ASJC Scopus subject areas

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

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