Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations

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

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


The Pauli approach to account for the mass-velocity and Darwin relativistic corrections has been applied to the formalism for quantum mechanical molecular calculations that does not assume the Born-Oppenheimer (BO) approximation regarding separability of the electronic and nuclear motions in molecular systems. The corrections are determined using the first order perturbation theory and are derived for the non-BO wave function of a diatomic system expressed in terms of explicitly correlated Gaussian functions with premultipliers in the form of even powers of the internuclear distance. As a numerical example we used calculations of the transition energies for pure vibrational states of the HD + ion.

Original languageEnglish (US)
Article number084303
JournalJournal of Chemical Physics
Issue number8
StatePublished - 2006

ASJC Scopus subject areas

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


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