QUANTUM CHEMICAL MODELING OF INTERACTIONS OF Fe2O7 AND Fe2O9 CLUSTERS WITH H2 AND O2 MOLECULES

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Abstract

Quantum chemical calculations of the geometric and electronic structures of Fe2O7 and Fe2O9 clusters, as well as the reactions of interaction of Fe2O7 with H2 molecules, O2 and Fe2O9 with an H2 molecule in the gas phase were performed. Calculations were performed using the density functional theory method in the generalized gradient approximation using a triple-zeta basis. Differences in the thermal effects of these reactions during the interaction of clusters with H2 and O2 molecules were found. It was found that in the case of the reaction of Fe2O7 with an H2 molecule, the total spins of the initial reactants and the final products do not coincide, that is, spin relaxation occurs during the reaction.

About the authors

K. V Bozhenko

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences

Email: bogenko@icp.ac.ru
Chernogolovka, Russia

A. N Utenyshev

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences

Chernogolovka, Russia

L. G Gutsev

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences

Chernogolovka, Russia

S. M Aldoshin

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences

Chernogolovka, Russia

G. L Gutsev

Florida A&M University

Department of Physics Tallahassee, United States

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