Abstract:<p>The hydrogen abstraction (HB) and
addition reactions (HD) by H radicals are examined on a series of polycyclic
aromatic hydrocarbon (PAH) monomers and models of quasi-surfaces using quasi-classical
trajectory (QCT) method. The QCT results reproduce the rate constants of HB
reactions on PAH monomers from density function theory (DFT) in the range of 1500-2700
K. The PAH size has a minor impact on the rates of HB reactions especially at
temperatures beyond 2100 K. By contrast, HD reactions have a clear … Show more
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