Accurate internuclear potential energy functions for the ground electronic states of NeH+ and ArH+

John A. Coxon, Photos G. Hajigeorgiou

Research output: Contribution to journalArticlepeer-review

Abstract

All pure rotational and vibrational-rotational spectroscopic line positions available on the ground X1Σ+ electronic states of the rare gas hydride cations NeH+ and ArH+ have been employed in weighted least-squares direct fits to the potential energy functions, together with auxiliary functions describing breakdown of the Born-Oppenheimer approximation. All radial functions are represented by compact analytical models, and the spectroscopic line positions are reproduced to within the associated experimental uncertainties by the quantum-mechanical eigenvalues of the derived Hamiltonians. The potential energy functions are constrained to approach the theoretical radial behavior at long-range. Accurate vibrational term values and rotational and centrifugal distortion constants are provided for all stable isotopologues of NeH+ and ArH+ included in the least-squares fits.

Original languageEnglish
Pages (from-to)63-71
Number of pages9
JournalJournal of Molecular Spectroscopy
Volume330
DOIs
Publication statusPublished - 1 Dec 2016

Keywords

  • ArH
  • Born-Oppenheimer breakdown
  • Direct-potential-fit
  • NeH
  • Potential energy functions
  • Rare gas hydride cations

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