Structural and relative stability studies of (IClO3) and (IBrO3) polyoxides
| dc.contributor.author | Papayannis, D. K. | en |
| dc.contributor.author | Kosmas, A. M. | en |
| dc.date.accessioned | 2015-11-24T17:38:39Z | |
| dc.date.available | 2015-11-24T17:38:39Z | |
| dc.identifier.issn | 0026-8976 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/14526 | |
| dc.rights | Default Licence | - |
| dc.subject | effective core potentials | en |
| dc.subject | molecular calculations | en |
| dc.subject | absorption-spectrum | en |
| dc.subject | chlorine dioxide | en |
| dc.subject | ozone depletion | en |
| dc.subject | i isomers | en |
| dc.subject | oxides | en |
| dc.subject | cl2o3 | en |
| dc.subject | photolysis | en |
| dc.subject | iodine | en |
| dc.title | Structural and relative stability studies of (IClO3) and (IBrO3) polyoxides | en |
| heal.abstract | An effective-core-potential (ECP) methodology, augmented with extra polarization functions has been used at the MP2 level of theory to study the isomers Of (IXO3) polyoxides (X=Cl, Br). The reliability of the calculations has been checked by examining the well-characterized (ClClO3) system. Consistent with the relative stability trends observed in the case of chlorine polyoxides, the calculations confirm that the I-hypercoordinated structures present high stability, especially the compounds containing five-coordinated I. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | Doi 10.1080/00268970410001723019 | - |
| heal.identifier.secondary | <Go to ISI>://000223718800008 | - |
| heal.identifier.secondary | http://www.tandfonline.com/doi/pdf/10.1080/00268970410001723019 | - |
| heal.journalName | Molecular Physics | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2004 | - |
| heal.publisher | Taylor & Francis | 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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