Infrared Signatures of the HHe n+ and DHe n+ (n = 3-6) Complexes

Oskar Asvany, Stephan Schlemmer, Tamás Szidarovszky, Attila G. Császár

Research output: Contribution to journalArticle

3 Citations (Scopus)


Combination of a cryogenic ion-trap machine, operated at 4.7 K, with the free-electron-laser FELIX allows the first experimental characterization of the unusually bright antisymmetric stretch (ν3) and π-bending (ν2) fundamentals of the He-X+-He (X = H, D) chromophore of the in situ prepared HHen+ and DHen+ (n = 3-6) complexes. The band origins obtained are fully supported by first-principles quantum-chemical computations, performed at the MP2, the CCSD(T), and occasionally the CCSDTQ levels employing extended basis sets. Both the experiments and the computations are consistent with structures for the species with n = 3 and 6 being of T-shaped C2v and of D4h symmetry, respectively, while the species with n = 4 are suggested to exhibit interesting dynamical phenomena related to large-amplitude motions.

Original languageEnglish
Pages (from-to)5325-5330
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number18
Publication statusPublished - Jul 3 2019

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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