Quantum mechanical studies on the potential energy surface of the reactions CH3+OClO, CH3O+ClO and CH3O2+Cl

dc.contributor.author	E. Drougas,	en
dc.contributor.author	Agnie M. Kosmas	en
dc.date.accessioned	2015-11-24T16:45:58Z
dc.date.available	2015-11-24T16:45:58Z
dc.identifier.uri	https://olympias.lib.uoi.gr/jspui/handle/123456789/9009
dc.rights	Default Licence	-
dc.title	Quantum mechanical studies on the potential energy surface of the reactions CH3+OClO, CH3O+ClO and CH3O2+Cl	en
heal.abstract	The potential energy surface for the reactions CH3+OClO (1), CH3O+ClO (2) and CH3O2+Cl (3) is investigated using ab initio quantum mechanical methods. The calculations indicate the intermediate formation of two important isomeric energy minima, CH3OClO and CH3OOCl. H2CO+HOCl and CH3O+ClO are shown to be the most probable products for reaction (1) and H2CO+HOCl and CH2O2+HCl for reaction (2). Reaction (3) most probably leads to either CH2O2+HCl or CH3O+ClO.	en
heal.access	campus	-
heal.fullTextAvailability	TRUE	-
heal.identifier.primary	10.1016/S0009-2614(02)01981-4	-
heal.identifier.secondary	http://www.sciencedirect.com/science/article/pii/S0009261402019814	-
heal.journalName	Chemical Physics Letters	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

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