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Please use this identifier to cite or link to this item: https://olympias.lib.uoi.gr/jspui/handle/123456789/14403
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dc.contributor.authorPapayannis, D. K.en
dc.contributor.authorKosmas, A. M.en
dc.date.accessioned2015-11-24T17:37:47Z-
dc.date.available2015-11-24T17:37:47Z-
dc.identifier.issn0009-2614-
dc.identifier.urihttps://olympias.lib.uoi.gr/jspui/handle/123456789/14403-
dc.rightsDefault Licence-
dc.subjecteffective core potentialsen
dc.subjectab-initioen
dc.subjectchlorine nitrateen
dc.subjectmolecular calculationsen
dc.subjectiodineen
dc.subjectclen
dc.subjectno2en
dc.subjectioen
dc.subjectbren
dc.subjectrecombinationen
dc.titleQuantum mechanical characterization of (INO3) isomersen
heal.typejournalArticle-
heal.type.enJournal articleen
heal.type.elΆρθρο Περιοδικούel
heal.identifier.primaryDOI 10.1016/j.cplett.2004.09.019-
heal.identifier.secondary<Go to ISI>://000224720300014-
heal.identifier.secondaryhttp://ac.els-cdn.com/S0009261404014022/1-s2.0-S0009261404014022-main.pdf?_tid=a8a14c93cd318fb99058c1592d38a7d5&acdnat=1339753841_2a70883cdc02b22b2f15e8b14efb77bd-
heal.languageen-
heal.accesscampus-
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Μηχανικών Επιστήμης Υλικώνel
heal.publicationDate2004-
heal.abstractThe 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.publisherElsevieren
heal.journalNameChemical Physics Lettersen
heal.journalTypepeer reviewed-
heal.fullTextAvailabilityTRUE-
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