TY - GEN
T1 - A fitting formula for the fall-off curves of unimolecular reactions with tunneling
AU - Zhang, Peng
AU - Law, Chung K.
PY - 2009
Y1 - 2009
N2 - A fitting formula was recently proposed (Zhang & Law 2009) to approximate the falloff curves of unimolecular reaction rate constants, yielding improved performance as compared with previous formulas in all reactions tested except for the strongly tunneling-affected reaction C2H3 → C2H2+H,. In this work, we first formulated the effects of tunneling on the shape of the falloff curves based on Troe's weak collision model of unimolecular reaction rates. An alternate fitting formula, which includes an additional tunneling-correction parameter, is proposed from the formulation and examined for several tunneling models. The present expression shows improved performance in fitting tunneling-affected reaction rates as compared to previous formulas.
AB - A fitting formula was recently proposed (Zhang & Law 2009) to approximate the falloff curves of unimolecular reaction rate constants, yielding improved performance as compared with previous formulas in all reactions tested except for the strongly tunneling-affected reaction C2H3 → C2H2+H,. In this work, we first formulated the effects of tunneling on the shape of the falloff curves based on Troe's weak collision model of unimolecular reaction rates. An alternate fitting formula, which includes an additional tunneling-correction parameter, is proposed from the formulation and examined for several tunneling models. The present expression shows improved performance in fitting tunneling-affected reaction rates as compared to previous formulas.
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M3 - Conference contribution
AN - SCOPUS:84946542366
T3 - Fall Meeting of the Eastern States Section of the Combustion Institute 2009
SP - 116
EP - 126
BT - Fall Meeting of the Eastern States Section of the Combustion Institute 2009
PB - Combustion Institute
T2 - Fall Meeting of the Eastern States Section of the Combustion Institute 2009
Y2 - 18 October 2009 through 21 October 2009
ER -