Statistical modeling of the reactions Fe(+) + N2O â FeO(+) + N2 and FeO(+) + CO â Fe(+) + CO2.
Phys Chem Chem Phys
; 17(30): 19700-8, 2015 Aug 14.
Article
em En
| MEDLINE
| ID: mdl-26126995
ABSTRACT
The rates of the reactions Fe(+) + N2O â FeO(+) + N2 and FeO(+) + CO â 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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Dióxido de Carbono
/
Monóxido de Carbono
/
Ferro
/
Modelos Químicos
/
Óxidos de Nitrogênio
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2015
Tipo de documento:
Article
País de afiliação:
Alemanha