Electronic spectroscopy of intermediates involved in the conversion of methane to methanol by FeO+

Fernando Aguirre, John Husband, Christopher J. Thompson, Kay L. Stringer, Ricardo B. Metz

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Abstract

The reaction intermediates [H2C=Fe-OH2]+ and [HO-Fe-CH3]+ by photodissociation were studied. On the basis of experimental results and calculations performed at the B3LYP and TD3LYP level, excited state vibrational frequencies as well as geometry changes upon photoexcitation in [H2C=Fe-OH2]+ and [HO-Fe-CH3]+ were determined.

Original languageEnglish
Pages (from-to)4071-4079
Number of pages9
JournalJournal of Chemical Physics
Volume116
Issue number10
DOIs
Publication statusPublished - Mar 8 2002

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ASJC Scopus subject areas

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

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