Benchmark calculations of ro-vibrational spectrum of HeH− and its isotopologues. (22nd October 2020)

• Record Type: Journal Article
• Authors: Palikot, Ewa; Stanke, Monika; Adamowicz, Ludwik
• Is Part Of: Journal of physics. Volume 53:Number 22(2020:Nov. 15)
• Publication Date: 2020-10-22
• Subjects: HeH− -- variational calculations -- bound vibrational levels -- bound rotational levels; Atoms -- Periodicals; Molecules -- Periodicals; Optics -- Periodicals; Nuclear physics -- Periodicals; 539.6
• DOI: 10.1088/1361-6455/abb126
• Languages: English
• ISSNs: 0953-4075

Abstract

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.