DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ledentu, V | ko |
dc.contributor.author | Rahmouni, A | ko |
dc.contributor.author | Jeung, GH | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-03-04T17:02:51Z | - |
dc.date.available | 2013-03-04T17:02:51Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2004-11 | - |
dc.identifier.citation | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.25, pp.1645 - 1647 | - |
dc.identifier.issn | 0253-2964 | - |
dc.identifier.uri | http://hdl.handle.net/10203/83364 | - |
dc.description.abstract | Potential energy surfaces for the reaction Al + O-2 --> AlO + O have been calculated with the multireference configuration interaction (MRCI) method using molecular orbitals derived from the complete active space self-consistent 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 ionic-neutral 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-infinityv and C-2v) 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 O-2 calculations. | - |
dc.language | English | - |
dc.publisher | KOREAN CHEMICAL SOC | - |
dc.subject | LASER FLUORESCENCE | - |
dc.subject | ALUMINUM-OXIDE | - |
dc.subject | CROSSED-BEAM | - |
dc.title | Potential energy surfaces for the reaction Al+O-2 -> AlO+O | - |
dc.type | Article | - |
dc.identifier.wosid | 000225582700017 | - |
dc.identifier.scopusid | 2-s2.0-10644266001 | - |
dc.type.rims | ART | - |
dc.citation.volume | 25 | - |
dc.citation.beginningpage | 1645 | - |
dc.citation.endingpage | 1647 | - |
dc.citation.publicationname | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | Ledentu, V | - |
dc.contributor.nonIdAuthor | Rahmouni, A | - |
dc.contributor.nonIdAuthor | Jeung, GH | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | oxidation reaction | - |
dc.subject.keywordAuthor | harpooning mechanism | - |
dc.subject.keywordAuthor | reaction barrier | - |
dc.subject.keywordAuthor | covalent-ion coupling | - |
dc.subject.keywordAuthor | intermediates | - |
dc.subject.keywordPlus | LASER FLUORESCENCE | - |
dc.subject.keywordPlus | ALUMINUM-OXIDE | - |
dc.subject.keywordPlus | CROSSED-BEAM | - |
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