Computational studies of the HIO3 isomers and the IO+HO2 reaction pathways

dc.contributor.author	Drougas, E.,	en
dc.contributor.author	Kosmas, Agnie M.	en
dc.date.accessioned	2015-11-24T16:54:29Z
dc.date.available	2015-11-24T16:54:29Z
dc.identifier.uri	https://olympias.lib.uoi.gr/jspui/handle/123456789/10161
dc.rights	Default Licence	-
dc.title	Computational studies of the HIO3 isomers and the IO+HO2 reaction pathways	en
heal.abstract	The geometries, harmonic vibrational frequencies, relative energetics, and enthalpies of formation of (HIO3) isomers have been examined using quantum mechanical methods. At all levels of theory employed, MP2, B3LYP, and CCSD(T), the lowest energy structure is found to be the HOIO2 form, which shows particular stability. The two isomers HOOOI and HOOIO are closely located at the CCSD(T) level of theory. The higher energy structure is HIO3. The interisomerization transition states have been determined, along with the transition states involved in the various pathways of the reaction HO2 + IO.	en
heal.access	campus	-
heal.fullTextAvailability	TRUE	-
heal.identifier.primary	10.1021/jp044197j	-
heal.identifier.secondary	http://pubs.acs.org/doi/abs/10.1021/jp044197j	-
heal.journalName	J. Phys. Chem. A	en
heal.journalType	peer reviewed	-
heal.language	en	-
heal.publicationDate	2005	-
heal.publisher	American Chemical Society	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

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