Theoretical characterization of low-lying electronic states of FCO

Joseph S. Francisco, Avery N. Goldstein, Michael A. Robb, Ian H. Williams

Research output: Contribution to journalArticlepeer-review

Abstract

The electronic and vibrational spectra of the fluoroformyl radical FCO are discussed in the light of ab initio (CASSCF(5 in 4)/6-31+G* and UMP2/6-311G*) calculated adiabatic and vertical transition energies, and vibrational frequencies, for the X2A′, A2A″, B2A′, and C2A″ states. Results for the formyl radical HCO are also presented for comparison.

Original languageEnglish
Pages (from-to)13-22
Number of pages10
JournalChemical Physics Letters
Volume191
Issue number1-2
DOIs
Publication statusPublished - 27 Mar 1992

ASJC Scopus subject areas

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

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