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 journalArticle

11 Citations (Scopus)

Abstract

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
Article number084303
JournalJournal of Chemical Physics
Volume125
Issue number8
DOIs
Publication statusPublished - 2006
Externally publishedYes

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relativistic velocity
Born approximation
Born-Oppenheimer approximation
Wave functions
vibrational states
perturbation theory
wave functions
Ions
formalism
electronics
ions
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations. / Kedziera, Dariusz; Stanke, Monika; Bubin, Sergiy; Barysz, Maria; Adamowicz, Ludwik.

In: Journal of Chemical Physics, Vol. 125, No. 8, 084303, 2006.

Research output: Contribution to journalArticle

Kedziera, Dariusz ; Stanke, Monika ; Bubin, Sergiy ; Barysz, Maria ; Adamowicz, Ludwik. / Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations. In: Journal of Chemical Physics. 2006 ; Vol. 125, No. 8.
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