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 journalArticle

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)1-10
Number of pages10
JournalMolecular Physics
DOIs
StateAccepted/In press - Feb 1 2016

Keywords

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

ASJC Scopus subject areas

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

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