Ab initio and RRKM calculations for the reaction channels of O(1D) + CH3CHF2 |
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| Authors: | Chongfu Song Zhimei Tian Quanxin Li |
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| Institution: | 1. College of Chemistry and Chemical Engineering, Fuyang Teachers College, Fuyang, Anhui, 236041, China;2. Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui, 230026, China |
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| Abstract: | Ab initio and Rice–Ramsperger–Kassel–Marcus theories are carried out to study the potential energy surface and the energy‐dependent rate constants and branching ratios of the products for O(1D) + CH3CHF2 reaction. Optimized geometries and vibrational frequencies have been obtained by MP2/6‐311G(d,p) method. The main products of the title reaction are CH3CFO + HF, CH2CFOH + HF, and CH3 + CF2OH at lower collision energy; and CH3 + CF2OH, CH3CF2 + OH are the main products at higher collision energy. CHF2 + CH2OH are the main products in the whole range of collision energy. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 |
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| Keywords: | energy‐dependent rate constant RRKM O(1D) + CH3CHF2 branching ratio |
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