Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer calculations of pure vibrational states of H 2

Dariusz Kȩdziera, Monika Stanke, Sergiy Bubin, Maria Barysz, Ludwik Adamowicz

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

The Darwin and mass-velocity relativistic corrections have been calculated for all pure vibrational states of the H 2 using the perturbation theory and very accurate variational wave functions obtained without assuming the Born-Oppenheimer (BO) approximation. Expansions in terms of explicitly correlated Gaussians with premultipliers in the form of even powers of the intranuclear distance were used for the wave functions. With the inclusion of the two relativistic corrections to the non-BO energies the transition energies for the highest states agree more with the experimental results.

Original languageEnglish (US)
Article number014318
JournalJournal of Chemical Physics
Volume125
Issue number1
DOIs
StatePublished - Jul 14 2006

ASJC Scopus subject areas

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

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