Non-adiabatic effects in the H+3 spectrum

Paulo H.R. Amaral, Monika Stanke, Ludwik Adamowicz, Leonardo G. Diniz, Jos R. Mohallem, Alexander Alijah

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


The effect of non-adiabatic coupling on the computed rovibrational energy levels amounts to about 2 cm-1 for H+3 and must be included in high-accuracy calculations. Different strategies to obtain the corresponding energy shifts are reviewed in the article. A promising way is to introduce effective vibrational reduced masses that depend on the nuclear configuration. A new empirical method that uses the stockholder atoms-in-molecules approach to this effect is presented and applied to H+3 . Furthermore, a highly accurate potential energy surface for the D+3 isotopologue, which includes relativistic and leading quantum electrodynamic terms, is constructed and used to analyse the observed rovibrational frequencies for this molecule. Accurate band origins are obtained that improve existing data. This article is part of a discussion meeting issue 'Advances in hydrogen molecular ions: H+3 , H+5 and beyond'.

Original languageEnglish (US)
Article number20180411
JournalPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Issue number2154
StatePublished - Sep 23 2019


  • Ffective reduced mass
  • Non-adiabatic effect
  • Rovibrational states
  • Theoretical high-resolution spectroscopy

ASJC Scopus subject areas

  • General Mathematics
  • General Engineering
  • General Physics and Astronomy


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