A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  • D.M.P. Holland, Daresbury Laboratory, United Kingdom
  • D.A. Shaw, Denmark
  • Mauro Stener, Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Italy
  • Piero Decleva, Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Italy
  • Sonia Coriani
The absolute photoabsorption cross section of s-triazine has been measured between 4 and 40 eV, and is dominated by bands associated with valence states. Structure due to Rydberg excitations is both weak and irregular. Jahn-Teller interactions affect the vibronic structure observed in the Rydberg absorption bands due to excitation from the 1e00 or 6e0 orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important.
Original languageEnglish
JournalChemical Physics
Volume477
Pages (from-to)96-104
Number of pages9
ISSN0301-0104
DOIs
Publication statusPublished - 2016

    Research areas

  • s-triazine, photoabsorption spectroscopy, ab initio calculations, valence-shell excitations

See relations at Aarhus University Citationformats

ID: 102879916