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.; Shuman, N. S.; Viggiano, A. A.

doi:10.1039/c5cp01416f

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

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

MPS-Authors

/persons/resource/persons15934

Troe, J.
Emeritus Group of Spectroscopy and Photochemical Kinetics, MPI for Biophysical Chemistry, Max Planck Society;

External Resource

http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp01416f
(Publisher version)

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

2176330.pdf
(Publisher version), 3MB

Supplementary Material (public)

There is no public supplementary material available

Citation

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.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-1A07-F

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.