volume 158, issue 12, P2314-2324 2011
DOI: 10.1016/j.combustflame.2011.04.015
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Abstract: a b s t r a c tRate coefficients for straight chain alkane and free radical decomposition are important in combustion process. This work reports a theoretical study of the pyrolysis of n-Heptane. The barrier heights of the CÀC fission reaction, b-scission reaction and H-atom abstraction reaction, as well as geometrical parameters of the reactants, products, and transition states involved in the decomposition of n-Heptane have been calculated at the CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p) level. The temperature…

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