Quantum mechanical and RRKM studies of the reactions CH3+ClO -> CH3O+Cl and CH3O+Cl -> HCHO+HCl
| dc.contributor.author | Drougas, E. | en |
| dc.contributor.author | Papayannis, D. K. | en |
| dc.contributor.author | Kosmas, A. M. | en |
| dc.date.accessioned | 2015-11-24T17:37:45Z | |
| dc.date.available | 2015-11-24T17:37:45Z | |
| dc.identifier.issn | 0301-0104 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/14401 | |
| dc.rights | Default Licence | - |
| dc.subject | potential-energy surface | en |
| dc.subject | negative activation-energies | en |
| dc.subject | product branching ratios | en |
| dc.subject | r = h | en |
| dc.subject | ab-initio | en |
| dc.subject | rate constants | en |
| dc.subject | ch3ocl | en |
| dc.subject | clo | en |
| dc.subject | temperature | en |
| dc.subject | enthalpies | en |
| dc.title | Quantum mechanical and RRKM studies of the reactions CH3+ClO -> CH3O+Cl and CH3O+Cl -> HCHO+HCl | en |
| heal.abstract | Bimolecular rate coefficients based on variational RRKM theory are calculated for the reaction of methyl radicals with chlorine monoxide and the reaction of methoxy radicals with chlorine atoms. The reaction pathways, established by ab initio calculations, are found to involve the intermediate formation of methyl hypochlorite. Our computations agree well with recent ab initio data on CH3OCl thermal decomposition channels and also the resulting rate coefficients are found in good agreement with the experimental measurements. (C) 2002 Elsevier Science B.V. rights reserved. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.secondary | <Go to ISI>://000173289500002 | - |
| heal.identifier.secondary | http://ac.els-cdn.com/S0301010401005481/1-s2.0-S0301010401005481-main.pdf?_tid=cb4e5b1dd71aa49b0904735d96de40d7&acdnat=1339753918_364a903d2b5cf4c46eae64d22b355dc8 | - |
| heal.journalName | Chemical Physics | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2002 | - |
| heal.publisher | Elsevier | en |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Μηχανικών Επιστήμης Υλικών | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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