The self-reaction of methylperoxy radicals: A theoretical study
| dc.contributor.author | Abraham F. Jalbout, | en |
| dc.contributor.author | Z. Zhou, | en |
| dc.contributor.author | XH. Li, | en |
| dc.contributor.author | Y. Shi, | en |
| dc.contributor.author | Agnie Kosmas | en |
| dc.date.accessioned | 2015-11-24T16:51:11Z | |
| dc.date.available | 2015-11-24T16:51:11Z | |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9703 | |
| dc.rights | Default Licence | - |
| dc.title | The self-reaction of methylperoxy radicals: A theoretical study | en |
| heal.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 5.36 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. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | 10.1016/j.cplett.2005.11.114 | - |
| heal.identifier.secondary | http://www.sciencedirect.com/science/article/pii/S0009261405018622 | - |
| heal.journalName | Chemical Physics Letters | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2006 | - |
| heal.publisher | Elsevier | en |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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