Theoretical structural and stability studies of XClO2 and XBrO2 molecules (X=H, HO, CH3, CH3O, Cl, Br, I)
| dc.contributor.author | Kosmas, A. M. | en |
| dc.contributor.author | Drougas, E. | en |
| dc.contributor.author | Papayannis, D. K. | en |
| dc.date.accessioned | 2015-11-24T17:31:30Z | |
| dc.date.available | 2015-11-24T17:31:30Z | |
| dc.identifier.issn | 0340-6253 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/13592 | |
| dc.rights | Default Licence | - |
| dc.subject | potential-energy surface | en |
| dc.subject | gas-phase reaction | en |
| dc.subject | ab-initio | en |
| dc.subject | vibrational-spectra | en |
| dc.subject | relative energetics | en |
| dc.subject | self-reaction | en |
| dc.subject | isomers | en |
| dc.subject | kinetics | en |
| dc.subject | mechanism | en |
| dc.subject | chlorine | en |
| dc.title | Theoretical structural and stability studies of XClO2 and XBrO2 molecules (X=H, HO, CH3, CH3O, Cl, Br, I) | en |
| heal.abstract | Quantum mechanical calculations are carried out to investigate the structural, harmonic frequency and relative stability trends for a number of XClO(2)and XBrO(2)oxides (X=H, CH3, HO, CH3O, Cl, Br, I) of significant interest in stratospheric halogen chemistry. The Cl-O and Br-O bond distances, harmonic frequencies and stabilities are compared to the chain type isomeric structures, XOOCl and XOOBr and demonstrate the hypervalent nature of the halogen atom, presenting a notable dependence on the degree of the ionic character of halogen-oxygen bond and the electronegativity of the X fragment. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.secondary | <Go to ISI>://000229206700004 | - |
| heal.journalName | Match-Communications in Mathematical and in Computer Chemistry | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2005 | - |
| heal.publisher | Univ. Kragujevac | 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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