Jump to main content
Jump to site search

Issue 30, 2015
Previous Article Next Article

Statistical modeling of the reactions Fe+ + N2O → FeO+ + N2 and FeO+ + CO → Fe+ + CO2

Author affiliations

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 6Fe+ or with 4Fe+ reactants. Differences in the rate constants of 6Fe+ and 4Fe+ reacting with N2O are attributed to different contributions from electronically excited potential energy surfaces, such as they originate from the open-electronic shell reactants.

Graphical abstract: Statistical modeling of the reactions Fe+ + N2O → FeO+ + N2 and FeO+ + CO → Fe+ + CO2

Back to tab navigation

Publication details

The article was received on 10 Mar 2015, accepted on 23 Jun 2015 and first published on 25 Jun 2015


Article type: Paper
DOI: 10.1039/C5CP01416F
Author version
available:
Download author version (PDF)
Phys. Chem. Chem. Phys., 2015,17, 19700-19708

  •   Request permissions

    Statistical modeling of the reactions Fe+ + N2O → FeO+ + N2 and FeO+ + CO → Fe+ + CO2

    V. G. Ushakov, J. Troe, R. S. Johnson, H. Guo, S. G. Ard, J. J. Melko, N. S. Shuman and A. A. Viggiano, Phys. Chem. Chem. Phys., 2015, 17, 19700
    DOI: 10.1039/C5CP01416F

Search articles by author

Spotlight

Advertisements