Multichannel RRKM study on the mechanism and kinetics of the CH3Cl + OH reaction |
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| Authors: | Maryam Dehestani Fahimeh Shojaie |
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| Affiliation: | Department of Chemistry, Shahid Bahonar University of Kerman, Kerman, Iran |
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| Abstract: | The kinetics and mechanism of the reaction of OH with CH3Cl have been theoretically studied. The potential energy surface for each possible pathway has been investigated by the G2MP2 method. The rate constants for channels leading to several products have been calculated by multichannel‐Rice‐Ramsperger‐Kassel‐Marcus (RRKM) theory over a temperature range 200–2000 K. The results show the major channel is hydrogen abstraction mechanism. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 |
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| Keywords: | multichannel‐RRKM theory G2MP2 method ab initio calculations methyl chloride |
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