Accurate non-Born-Oppenheimer calculations of the lowest vibrational energies of D2 and T2 with including relativistic corrections

Sergiy Bubin, Monika Stanke, Marcin Molski, Ludwik Adamowicz

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Abstract

In this work we report very accurate variational calculations of the two lowest vibrational states of the D2 and T2 molecules within the framework that does not assume the Born-Oppenheimer approximation. The non-relativistic energies of the states obtained in the non-BO calculations are corrected for the relativistic effects of the order of α2 calculated as expectation values of the operators representing these effects. The ν=0→1 transition energy of D2 obtained in the calculations is compared 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 (US)
Pages (from-to)21-25
Number of pages5
JournalChemical Physics Letters
Volume494
Issue number1-3
DOIs
Publication statusPublished - Jul 9 2010

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ASJC Scopus subject areas

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

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