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

doi:10.1063/1.1448489

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^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

38 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 language	English
Pages (from-to)	4071-4079
Number of pages	9
Journal	Journal of Chemical Physics
Volume	116
Issue number	10
DOIs	https://doi.org/10.1063/1.1448489
Publication status	Published - Mar 8 2002
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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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.",

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AU - Aguirre, Fernando

AU - Husband, John

AU - Thompson, Christopher J.

AU - Stringer, Kay L.

AU - Metz, Ricardo B.

PY - 2002/3/8

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N2 - 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.

AB - 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.

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

Abstract

ASJC Scopus subject areas

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