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

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations'. Together they form a unique fingerprint.

  • Cite this