Benchmark calculations of ro-vibrational spectrum of HeH-and its isotopologues

Ewa Palikot, Monika Stanke, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

Abstract

Benchmark variational calculations of the Born-Oppenheimer potential energy curve (PEC) performed with explicitly correlated all-electron Gaussian functions with shifted centers are presented. The PEC energies include the leading relativistic and quantum-electrodynamics corrections and the first-order corrections due to adiabatic effects. The PEC is used to calculate the ro-vibrational spectra for HeH- and its isotopologues. The results show that these systems are marginally stable and have two to four bound vibrational levels and, for each vibrational level, a few bound rotational levels lying below the dissociation threshold. This indicates a possibility of detecting the HeH- anion in the laboratory and, perhaps, even in the interstellar space.

Original languageEnglish (US)
Article number225101
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume53
Issue number22
DOIs
StatePublished - Nov 2020

Keywords

  • Bound rotational levels
  • Bound vibrational levels
  • HeH
  • Variational calculations

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics

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