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Type: Artigo de periódico
Title: An electron transfer mechanism of O-4 formation
Author: Pavao, AC
Paula, JCD
Custodio, R
Taft, CA
Abstract: A resonating valence bond electron transfer mechanism of combining two O-2 molecules to form an O-4 molecule is presented. The predicted molecular states of the reaction path D-infinityh --> C-2v --> D-2h are supported by the present ab initio molecular orbital calculations. The CASPT2 BSSE calculations yield a stable diamagnetic D-2h O-4 molecule with a very weak chemical bond between the monomers, in good agreement with experiments. A low activation barrier energy of similar to26 cal/mol for the O-4 formation is found. (C) 2003 Elsevier Science B.V. All rights reserved.
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/S0009-2614(03)00163-5
Date Issue: 2003
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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