Quantum mechanical studies on the potential energy surface of the reactions CH3+OClO, CH3O+ClO and CH3O2+Cl
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E. Drougas,
Agnie M. Kosmas
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Elsevier
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peer reviewed
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Chemical Physics Letters
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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.
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http://www.sciencedirect.com/science/article/pii/S0009261402019814
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en
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Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας