Structural and relative stability studies of IOOX peroxides (X = Cl, Br, I) and their isomers
| dc.contributor.author | Melissas, V. S. | en |
| dc.contributor.author | Papayannis, D. K. | en |
| dc.contributor.author | Kosmas, A. M. | en |
| dc.date.accessioned | 2015-11-24T16:47:57Z | |
| dc.date.available | 2015-11-24T16:47:57Z | |
| dc.identifier.issn | 0166-1280 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9262 | |
| dc.rights | Default Licence | - |
| dc.subject | iodine peroxides | en |
| dc.subject | effective-core-potential | en |
| dc.subject | polarization functions | en |
| dc.subject | effective core potentials | en |
| dc.subject | absorption cross-sections | en |
| dc.subject | ab-initio | en |
| dc.subject | vibrational-spectra | en |
| dc.subject | molecular calculations | en |
| dc.subject | self-reaction | en |
| dc.subject | ozone depletion | en |
| dc.subject | kinetics | en |
| dc.subject | iodine | en |
| dc.subject | abinitio | en |
| dc.title | Structural and relative stability studies of IOOX peroxides (X = Cl, Br, I) and their isomers | en |
| heal.abstract | Two different effective-core-potential methodologies, augmented with extra polarization functions are used at the MP2 level of theory to investigate the isomers of I-containing peroxides of the type XOOI, XIO2, IXO2, XOIO and IOXO (X = Cl, Br, I). The reliability of the results is checked against the all-electron calculations of Misra and Marshall [J. Phys. Chem. A, 102 (1998) 9056] for the IOOI family. Contrary to what has been well established for the chlorine and bromine analogs, the present study confirms the interesting observation that the I-containing peroxide isomers, XOOI, are not the most stable structures in each subfamily. (C) 2003 Elsevier Science B.V. All rights reserved. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | Doi 10.1016/S0166-1280(03)00107-6 | - |
| heal.identifier.secondary | <Go to ISI>://000183065100029 | - |
| heal.identifier.secondary | http://ac.els-cdn.com/S0166128003001076/1-s2.0-S0166128003001076-main.pdf?_tid=7a591b66-3581-11e3-bab6-00000aab0f27&acdnat=1381831777_e0faa14c2306f401daf5e50c3507ab18 | - |
| heal.journalName | Journal of Molecular Structure-Theochem | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2003 | - |
| 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 |
Αρχεία
Φάκελος/Πακέτο αδειών
1 - 1 of 1
Φόρτωση...
- Ονομα:
- license.txt
- Μέγεθος:
- 1.74 KB
- Μορφότυπο:
- Item-specific license agreed upon to submission
- Περιγραφή: