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  Statistical modeling of the reactions Fe(+) + N2O FeO(+) + N2 and FeO(+) + CO Fe(+) + CO2.

Ushakov, V. G., Troe, J., Johnson, R. S., Guo, H., Ard, S. G., Melko, J. J., et al. (2015). Statistical modeling of the reactions Fe(+) + N2O FeO(+) + N2 and FeO(+) + CO Fe(+) + CO2. Physical Chemistry Chemical Physics, 17(30), 19700-19708. doi:10.1039/c5cp01416f.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-1A07-F Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-EF2F-C
Genre: Journal Article

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Ushakov, V. G., Author
Troe, J.1, Author              
Johnson, R. S., Author
Guo, H., Author
Ard, S. G., Author
Melko, J. J., Author
Shuman, N. S., Author
Viggiano, A. A., Author
Affiliations:
1Emeritus Group of Spectroscopy and Photochemical Kinetics, MPI for Biophysical Chemistry, Max Planck Society, ou_578625              

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 Abstract: The rates of the reactions Fe(+) + N2O FeO(+) + N2 and FeO(+) + CO Fe(+) + CO2 are modeled by statistical rate theory accounting for energy- and angular momentum-specific rate constants for formation of the primary and secondary cationic adducts and their backward and forward reactions. The reactions are both suggested to proceed on sextet and quartet potential energy surfaces with efficient, but probably not complete, equilibration by spin-inversion of the populations of the sextet and quartet adducts. The influence of spin-inversion on the overall reaction rate is investigated. The differences of the two reaction rates mostly are due to different numbers of entrance states (atom + linear rotor or linear rotor + linear rotor, respectively). The reaction Fe(+) + N2O was studied either with (6)Fe(+) or with (4)Fe(+) reactants. Differences in the rate constants of (6)Fe(+) and (4)Fe(+) reacting with N2O are attributed to different contributions from electronically excited potential energy surfaces, such as they originate from the open-electronic shell reactants.

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Language(s): eng - English
 Dates: 2015-06-252015-08-14
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1039/c5cp01416f
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Title: Physical Chemistry Chemical Physics
Source Genre: Journal
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Pages: - Volume / Issue: 17 (30) Sequence Number: - Start / End Page: 19700 - 19708 Identifier: -