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Type: Artigo de periódico
Title: An Electron Transfer Mechanism Of O4 Formation
Author: Pavao A.C.
Paula F.
Custodio R.
Taft C.A.
Abstract: A resonating valence bond electron transfer mechanism of combining two O2 molecules to form an O4 molecule is presented. The predicted molecular states of the reaction path D∞h → C2v → D2h are supported by the present ab initio molecular orbital calculations. The CASPT2 BSSE calculations yield a stable diamagnetic D2h O4 molecule with a very weak chemical bond between the monomers, in good agreement with experiments. A low activation barrier energy of ∼26 cal/mol for the O4 formation is found. © 2003 Elsevier Science B.V. All rights reserved.
Rights: fechado
Identifier DOI: 10.1016/S0009-2614(03)00163-5
Date Issue: 2003
Appears in Collections:Unicamp - Artigos e Outros Documentos

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