| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5390948 | Chemical Physics Letters | 2006 | 6 Pages |
Abstract
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 5.36Â kcal/mol below the reactants. The transition states for the production of CH3OÂ +Â CH3OÂ +Â O2 and CH3OOCH3Â +Â O2 have been calculated at the same level of theory in order to fully explore the potential energy surface for this reaction.
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Authors
A.F. Jalbout, Z. Zhou, X.H. Li, Y. Shi, A. Kosmas,