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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 25, Number 11
BKCSDE 25(11)
November 20, 2004 

Potential Energy Surfaces for the Reaction Al + O2 → AlO + O
Vincent Ledentu, Ali Rahmouni, Gwang-Hi Jeung*, Yoon Sup Lee*
Oxidation reaction, Harpooning mechanism, Reaction barrier, Covalent-ion coupling, Intermediates
Potential energy surfaces for the reaction Al + O2 → AlO + O have been calculated with the multireference configuration interaction (MRCI) method using molecular orbitals derived from the complete active space selfconsistent field (CASSCF) calculations. The end-on geometry is the most favourable for the reaction to take place. The small reaction barrier in the present calculation (0.11 eV) is probably an artefact related to the ionicneutral avoided crossing. The charge analysis implies that the title oxidation reaction occurs through a harpooning mechanism. Along the potential energy surface of the reaction, there are two stable intermediates of AlO2 (C∞v and C2v) at least 2.74 eV below the energy of reactants. The calculated enthalpy of the reaction (?0.07 eV) is in excellent agreement with the experimental value (?0.155 eV) in part due to the fortuitous cancellation of errors in AlO and O2 calculations.
1645 - 1647
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