Vibrational mode analysis for the multichannel reaction of CH3Cl + OH |
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Authors: | Fahimeh Shojaie Maryam Dehestani |
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Institution: | Department of Chemistry, Shahid Bahonar University of Kerman, Kerman, Iran |
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Abstract: | The recently presented ab initio calculations for the reaction system of CH3Cl + OH (Dehestani and Shojaie, Int J Quantum Chem, in press) are applied to the vibrational mode analysis. Extending previous work, we use the vibrational mode analysis to elucidate the relationships of the reactants, the transition state, the intermediates (IM), and the products. The extensive investigation shows that the reaction mechanism is reliable. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
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Keywords: | vibrational mode analysis reaction mechanism CH3Cl |
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