Molecular structure in non-Born-Oppenheimer quantum mechanics

Mauricio Cafiero, Ludwik Adamowicz

Research output: Contribution to journalArticle

47 Citations (Scopus)

Abstract

We present the first fully non-Born-Oppenheimer (BO) calculations of the wave function of a molecule with more than two atoms: H3+ and its isotopomers. We also calculate expectation values of the internuclear distances (i.e., the molecular geometry). Since the operators representing the internuclear distances do not commute with the internal non-BO Hamiltonian, the only information that can be acquired from the wave function are the average values of bond distances and for each subset of identical nuclei in the system only one unique interparticle distance can be determined.

Original languageEnglish (US)
Pages (from-to)136-141
Number of pages6
JournalChemical Physics Letters
Volume387
Issue number1-3
DOIs
StatePublished - Mar 21 2004

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Quantum theory
Wave functions
Molecular structure
quantum mechanics
molecular structure
Hamiltonians
Mathematical operators
wave functions
Atoms
Molecules
Geometry
set theory
operators
nuclei
geometry
atoms
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Molecular structure in non-Born-Oppenheimer quantum mechanics. / Cafiero, Mauricio; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 387, No. 1-3, 21.03.2004, p. 136-141.

Research output: Contribution to journalArticle

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