Molecular structure in non-Born-Oppenheimer quantum mechanics

Mauricio Cafiero, Ludwik Adamowicz

Research output: Contribution to journalArticle

48 Scopus citations

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

ASJC Scopus subject areas

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

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