A theoretical study of the Ã2A1-X̃ 2E transition in trifluoromethoxy radical

J. S. Francisco, Z. Li, I. H. Williams

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Abstract

A theoretical study of the Ã2A1-X̃ 2E electronic transition of CF3O is presented using CASSCF and Møller-Plesset perturbation methods. The calculations predict the T00 to be 29498 cm-1 (339 nm). This is in reasonable agreement with the transition observed recently at 28478 cm-1 (351.15 nm) and confirm the suggestions that the assigned band of the Ã2A1-X̃ 2E system of CF3O is actually the 00 band.

Original languageEnglish
Pages (from-to)343-345
Number of pages3
JournalChemical Physics Letters
Volume186
Issue number4-5
DOIs
Publication statusPublished - 15 Nov 1991

ASJC Scopus subject areas

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

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