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

E. Drougas,/ Agnie M. Kosmas

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.
Institution and School/Department of submitter: Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
URI: https://olympias.lib.uoi.gr/jspui/handle/123456789/9009
Link: http://www.sciencedirect.com/science/article/pii/S0009261402019814
Publisher: Elsevier
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)

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