Charge asymmetry in HD +

Sergiy Bubin, Eugeniusz Bednarz, Ludwik Adamowicz

Research output: Contribution to journalArticle

27 Citations (Scopus)

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
Article number041102
JournalJournal of Chemical Physics
Volume122
Issue number4
DOIs
Publication statusPublished - 2005
Externally publishedYes

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Wave functions
asymmetry
Born approximation
Angular momentum
Deuterium
Excited states
wave functions
Ground state
Born-Oppenheimer approximation
multipliers
vibrational states
quantum numbers
deuterons
Electrons
angular momentum
breakdown
ground state
excitation
electrons
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Charge asymmetry in HD + . / Bubin, Sergiy; Bednarz, Eugeniusz; Adamowicz, Ludwik.

In: Journal of Chemical Physics, Vol. 122, No. 4, 041102, 2005.

Research output: Contribution to journalArticle

Bubin, S, Bednarz, E & Adamowicz, L 2005, 'Charge asymmetry in HD + ', Journal of Chemical Physics, vol. 122, no. 4, 041102. https://doi.org/10.1063/1.1850905
Bubin, Sergiy ; Bednarz, Eugeniusz ; Adamowicz, Ludwik. / Charge asymmetry in HD + In: Journal of Chemical Physics. 2005 ; Vol. 122, No. 4.
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