Quantum mechanical characterization of (INO3) isomers
| dc.contributor.author | Papayannis, D. K. | en |
| dc.contributor.author | Kosmas, A. M. | en |
| dc.date.accessioned | 2015-11-24T17:37:47Z | |
| dc.date.available | 2015-11-24T17:37:47Z | |
| dc.identifier.issn | 0009-2614 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/14403 | |
| dc.rights | Default Licence | - |
| dc.subject | effective core potentials | en |
| dc.subject | ab-initio | en |
| dc.subject | chlorine nitrate | en |
| dc.subject | molecular calculations | en |
| dc.subject | iodine | en |
| dc.subject | cl | en |
| dc.subject | no2 | en |
| dc.subject | io | en |
| dc.subject | br | en |
| dc.subject | recombination | en |
| dc.title | Quantum mechanical characterization of (INO3) isomers | en |
| heal.abstract | The equilibrium structures, vibrational spectra and relative energetics of (INO3) isomers have been investigated at the B3LYP, MP2 and CCSD(T) levels of theory, using the LANL2DZ methodology augmented with d and f polarization functions. The results indicate that iodine nitrate, IONO2, is by far the lowest energy structure while the cis-perp and trans-perp iodine peroxy nitrites, IOONO, are less stable by 31.6 and 34.2 kcal mol(-1), respectively, at the CCSD(T) level. The third isomer, OIONO, is found to be a bound minimum in both cis-perp and trans-perp conformations. (C) 2004 Elsevier B.V. All rights reserved. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | DOI 10.1016/j.cplett.2004.09.019 | - |
| heal.identifier.secondary | <Go to ISI>://000224720300014 | - |
| heal.identifier.secondary | http://ac.els-cdn.com/S0009261404014022/1-s2.0-S0009261404014022-main.pdf?_tid=a8a14c93cd318fb99058c1592d38a7d5&acdnat=1339753841_2a70883cdc02b22b2f15e8b14efb77bd | - |
| heal.journalName | Chemical Physics Letters | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2004 | - |
| 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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