The self-reaction of methylperoxy radicals: A theoretical study (Journal article)

Abraham F. Jalbout,/ Z. Zhou,/ XH. Li,/ Y. Shi,/ Agnie Kosmas


The global potential energy surfaces of the (CH3O2)2 system have been calculated at the B3LYP/6-311G(d,p) level of theory. The results show that the most stable intermediate out of the nine possible open chain and cyclic dimers of CH3O2 is the singlet (CH3O2)2 chain-structure with C1 symmetry, which lies 5.36 kcal/mol below the reactants. The transition states for the production of CH3O + CH3O + O2 and CH3OOCH3 + O2 have been calculated at the same level of theory in order to fully explore the potential energy surface for this reaction.
Institution and School/Department of submitter: Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
URI: http://olympias.lib.uoi.gr/jspui/handle/123456789/9703
Link: http://www.sciencedirect.com/science/article/pii/S0009261405018622
Publisher: Elsevier
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)

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