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

Research output: Contribution to journalArticle

36 Citations (Scopus)

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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Photodissociation
Reaction intermediates
reaction intermediates
Photoexcitation
Methane
Vibrational spectra
photoexcitation
Excited states
photodissociation
Methanol
methane
methyl alcohol
Spectroscopy
Geometry
geometry
electronics
spectroscopy
excitation

ASJC Scopus subject areas

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

Cite this

Electronic spectroscopy of intermediates involved in the conversion of methane to methanol by FeO+. / Aguirre, Fernando; Husband, John; Thompson, Christopher J.; Stringer, Kay L.; Metz, Ricardo B.

In: Journal of Chemical Physics, Vol. 116, No. 10, 08.03.2002, p. 4071-4079.

Research output: Contribution to journalArticle

Aguirre, Fernando ; Husband, John ; Thompson, Christopher J. ; Stringer, Kay L. ; Metz, Ricardo B. / Electronic spectroscopy of intermediates involved in the conversion of methane to methanol by FeO+. In: Journal of Chemical Physics. 2002 ; Vol. 116, No. 10. pp. 4071-4079.
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