The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations

Tiago Quevedo Teodoro, Roberto Luiz Andrade Haiduke, Umakanth Dammalapati, Steven Knoop, Lucas Visscher

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

The potential energy curve for the ground-state of radium dimer (Ra2) is provided by means of atomic and molecular relativistic coupled cluster calculations. The short-range part of this curve is defined by an equilibrium bond length of 5.324 Å, a dissociation energy of 897 cm-1, and a harmonic vibrational frequency of 20.5 cm-1. The asymptotic behavior at large interatomic distances is characterized by the van der Waals coefficients C6 = 5.090 × 103, C8 = 6.978 × 105, and C10 = 8.786 × 107 atomic units. The two regions are matched in an analytical potential to provide a convenient representation for use in further calculations, for instance, to model cold collisions between radium atoms. This might become relevant in future experiments on ultracold, optically trapped, radioactive radium atoms that are used to search for a permanent electric dipole moment.

Original languageEnglish
Article number084307
JournalJournal of Chemical Physics
Volume143
Issue number8
DOIs
Publication statusPublished - 2015 Aug 28

ASJC Scopus subject areas

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

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