 $
{rm{V}}_2 {rm{O}}_5^ +
$
{rm{V}}_2 {rm{O}}_5^ +
" border="0"> reaction with C2H4: theoreticalconsiderations of experimental findings |
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| Authors: | D. R. Justes, A. W. Castleman Jr, R. Mitri V. Bonai-Koutecký |
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| Affiliation: | (1) Departments of Chemistry and Physics, The Pennsylvania State University University Park, PA 16802, USA;(2) Institut für Chemie, Humboldt-Universität zu Berlin, Brook-Taylor-Strasse 2, 12489 Berlin, Germany |
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| Abstract: | Density functional calculations have been performed forthe  reactions towards ethylene considering atomic and molecularoxygen loss, oxygen transfer and association reactions. Theoxygen transfer channel to ethylene is energetically favourablein contrast to the oxygen loss. This is in agreement with theexperimental results [1] which show that does not lose atomic oxygen during the collision induceddissociation at thermal energies. A radical cation mechanismbased on structure-reactivity relation of cluster is proposed to explain oxygen transfer channelindicating that this reaction is size selective. |
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| Keywords: | 31.15.Qg Molecular dynamics and other numericalmethods 31.15.Ar Ab initio calculations |
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