Ab initio study of the electronic spectrum of HOBr

Joseph S. Francisco, Michael R. Hand, Ian H. Williams

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Abstract

The structure and vibrational spectra of HOBr calculated using ab initio post-Hartree-Fock methods are in reasonable agreement with experiment. Vertical excitation energies and oscillator strengths have been computed for transitions to low-lying excited states of HOBr. The peaks at 350 and 280 nm in the gas-phase absorption spectrum reported by Orlando and Burkholder (J. Phys. Chem. 1995, 99, 1143-1150) may be attributed to the à 1A′ and B̃ 1A′ states, respectively. The calculations predict another absorption with a maximum at about 477 nm due to the ã 3A″ state.

Original languageEnglish
Pages (from-to)9250-9253
Number of pages4
JournalJournal of Physical Chemistry
Volume100
Issue number22
DOIs
Publication statusPublished - 1 Jan 1996

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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