Quantum Mechanical Studies on the BrO + ClO Reaction
| dc.contributor.author | D.K. Papayannis, | en |
| dc.contributor.author | V.S. Melissas, | en |
| dc.contributor.author | Agnie M. Kosmas | en |
| dc.date.accessioned | 2015-11-24T16:45:57Z | |
| dc.date.available | 2015-11-24T16:45:57Z | |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9007 | |
| dc.rights | Default Licence | - |
| dc.title | Quantum Mechanical Studies on the BrO + ClO Reaction | en |
| heal.abstract | Geometries for possible transition states and energy minima of the potential-energy surface for the reaction between BrO and ClO radicals and for conformers of ClOOBr peroxide have been identified and harmonic frequency calculations have been carried out at the second-order Moller�Plesset perturbation theory level using the 6-311++G(2d) and the 6-311++G(3df) basis sets. The energetics have been studied using the CCSD(T)/6-311++G(3df) methodology at the MP2 calculated geometries. The results assist in the qualitative understanding of the mechanism and the kinetics of the stratospherically important BrO + ClO reaction. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | 10.1021/jp002536c | - |
| heal.identifier.secondary | http://pubs.acs.org/doi/abs/10.1021/jp002536c | - |
| heal.journalName | J. Phys. Chem. A | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2001 | - |
| heal.publisher | American Chemical Society | 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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