Non-Born-Oppenheimer calculations of the lowest vibrational energy of HD including relativistic corrections

Monika Stanke, Sergiy Bubin, Marcin Molski, Ludwik Adamowicz

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

In this work we report variational calculations of the two lowest vibrational states of the HD molecule within the framework that does not assume the Born-Oppenheimer (BO) approximation. The nonrelativistic energies of the states were corrected for the relativistic effects of the order of α2 (where α= 1 c), calculated as expectation values of the operators representing these effects with the nonrelativistic non-BO wave functions. The non-BO wave functions were expanded in terms of the one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance. The v=0→1 transition energy obtained in the calculations is compared with the previous calculations, as well as with the transition frequency obtained from the experimental spectra. The comparison shows the need to include corrections higher than second order in α to further improve the agreement between the theory and the experiment.

Original languageEnglish
Article number032507
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume79
Issue number3
DOIs
Publication statusPublished - Mar 3 2009
Externally publishedYes

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wave functions
Born-Oppenheimer approximation
relativistic effects
vibrational states
energy
operators
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Non-Born-Oppenheimer calculations of the lowest vibrational energy of HD including relativistic corrections. / Stanke, Monika; Bubin, Sergiy; Molski, Marcin; Adamowicz, Ludwik.

In: Physical Review A - Atomic, Molecular, and Optical Physics, Vol. 79, No. 3, 032507, 03.03.2009.

Research output: Contribution to journalArticle

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