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

 
This item is provided by the institution :
University of Ioannina
Repository :
Repository of UOI Olympias
see the original item page
in the repository's web site and access all digital files if the item*
share



2003 (EN)
Quantum mechanical studies on the potential energy surface of the reactions CH3+OClO, CH3O+ClO and CH3O2+Cl (EN)

E. Drougas, (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
E. Drougas, (EN)

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)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Chemical Physics Letters (EN)

English

2003


Elsevier (EN)



*Institutions are responsible for keeping their URLs functional (digital file, item page in repository site)