The à 1Au state of acetylene: Ungerade vibrational levels in the region 45,800-46,550 cm-1

Joshua H. Baraban, P. Bryan Changala, Anthony J. Merer, Adam H. Steeves, Hans A. Bechtel, Robert W. Field

Research output: Contribution to journalArticlepeer-review

20 Scopus citations


The ungerade vibrational levels of the Ã1Au (S1-trans) state of C2H2 lying in the region 45,800-46,550 cm-1 have been assigned from IR-UV double resonance spectra. The aim has been to classify the complete manifold of S 1-trans levels in this region, so as to facilitate the assignment of the bands of S1-cis C2H2. The rotational structure is complicated because of the overlapping of vibrational polyads with different Coriolis and Darling-Dennison parameters, but assignments have been possible with the help of predictions based on the properties of polyads at lower energy. An important result is that the analysis of the (1 141, 1161) polyad determines the anharmonicity constants x14 and x16, which will be needed to proceed to higher energies. Some regions of impressive complexity occur. Among these is the band given by the 3361, K=1 state at 45,945 cm-1, where a three-level interaction within the S1 state is confused by triplet perturbations. Several probable S1-cis states have been observed, including cis-62, K=1; this vibrational level appears to show a K-staggering, of the type that arises when quantum mechanical tunnelling through the barrier to cis-trans isomerization is possible. The total number of identified cis vibrational states is now 6 out of an expected 10 up to the energies discussed in this paper.

Original languageEnglish
Pages (from-to)2707-2723
Number of pages17
JournalMolecular Physics
Issue number21-22
StatePublished - 1 Nov 2012
Externally publishedYes


  • Acetylene
  • Cis-trans isomerization
  • Double resonance
  • Perturbations
  • Spectroscopy

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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