A quasiclassical trajectory study of the OH+CO reaction

We present a quasiclassical trajectory study of the OH+CO reaction using a potential surface that has been derived from ab initio calculations. Among quantities that have been studied are cross sections for reaction and for HOCO complex formation, cross sections associated with reaction from excited vibrational and rotational states, product energy partitioning and CO2 vibrational‐state distributions, HOCO lifetime distributions, and thermal and state‐resolved rate constants. We also present the results of Rice–Ramsberger–Kassel–Marcus (RRKM) calculations, using the same potential‐energy surface, of HOCO lifetimes and of reactive and complex formation rate constants. The trajectory results indicate that the dominant mechanism for reaction involves complex formation at low energies. However, a direct reaction mechanism is responsible for half the reactive cross section at higher energies. This leads to a rate constant that is weakly temperature dependent at low temperatures, and becomes strongly temperatur...

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