Nuclear-nuclear correlation function from non-Born-Oppenheimer calculations of diatomic rovibrational states with total angular momentum equal to two (N = 2). Charge asymmetry in HD

Keith Jones, Martin Formanek, Rahik Mazumder, Nikita Kirnosov, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

The HD molecule in rovibrational states where the total angular momentum quantum number is equal to two (N = 2) is characterised with quantum mechanical calculations without assuming the Born-Oppenheimer (BO) approximation. Explicitly correlated all-particle Gaussian functions are used in the calculations. The convergence of the total non-BO energies of the considered states with the basis set size is analysed. The calculations of the averaged interparticle distances demonstrate the asymmetry of the electronic charge distribution. The algorithm to calculate the nuclear-nuclear correlation function for the N = 2 states is derived and implemented. Plots of this function for different rovibrational states provide a visual representation of the molecular structure.

Original languageEnglish (US)
Pages (from-to)1634-1643
Number of pages10
JournalMolecular Physics
Volume114
Issue number10
DOIs
StatePublished - May 18 2016

Keywords

  • Explicitly correlated Gaussian functions
  • ab initio methods
  • non-Born-Oppenheimer methods
  • rovibrationally excited states

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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