Vibrationally resolved emission of thiophosgene dimer

Eduardo Berrios, Ho Yee Hui, Martin Gruebele

Research output: Contribution to journalArticlepeer-review

Abstract

During a study of thiophosgene electronic spectra, Fujiwara and co-workers observed a broad electronic transition peaked at 37 000 cm-1, attributed to thiophosgene dimer. Our dispersed fluorescence spectra of a thiophosgene molecular beam excited at 36 000 cm-1 reveal several vibrational modes too low in frequency for thiophosgene. We assign them to modes of thiophosgene dimer or their combination bands. MP2 calculations support the vibrational assignment. TD-DFT, CASSCF, and coupled cluster calculations suggest that the bright electronic state of thiophosgene dimer is the B2u symmetry fifth excited singlet state. Two additional transitions are assigned to a thiophosgene synthesis impurity, trichloromethanesulfenyl chloride.

Original languageEnglish (US)
Pages (from-to)163-167
Number of pages5
JournalChemical Physics Letters
Volume497
Issue number4-6
DOIs
StatePublished - Sep 20 2010

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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