Treating the motion of nuclei and electrons in atomic and molecular quantum mechanical calculations on an equal footing: Non-Born–Oppenheimer quantum chemistry

Saeed Nasiri, Sergiy Bubin, Ludwik Adamowicz

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Scopus citations

Abstract

The Born–Oppenheimer (BO) approximation is the bedrock of quantum mechanical calculations of atomic and molecular systems. However, there are effects in these systems that require departure from the BO approximations. We start this review with describing these effects and some of the previous works where calculations were performed to account for their magnitude in various atomic and molecular properties. In particular, the problem of selecting appropriate basis functions for non-BO calculations is analyzed and some examples of such calculations are presented. The last part of this review is devoted to perspectives in carrying out quantum mechanical studies of structures, spectra, and other properties of atoms and molecules in isolation and in confinement and treating both nuclei and electrons in these studies on on equal footing.

Original languageEnglish (US)
Title of host publicationChemical Physics and Quantum Chemistry
EditorsKenneth Ruud, Erkki J. Brändas
PublisherAcademic Press Inc.
Pages143-166
Number of pages24
ISBN (Print)9780128197578
DOIs
StatePublished - 2020

Publication series

NameAdvances in Quantum Chemistry
Volume81
ISSN (Print)0065-3276

Keywords

  • Born–Oppenheimer approximations
  • Explicitly correlated Gaussian functions
  • Gaussian functions for Born–Oppenheimer calculations
  • Isotopic shifts of interstate transitions
  • Rydberg S, P, D states of the lithium atom

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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