The O + C2 reaction, which is of interest in hydrocarbon combustion, has been investigated at hyperthermal energies with the QCT method in conjunction with direct dynamics electronic structure calculations using the DFT method. Calculations are performed at various collision energies of 1 to 5 eV so as to simulate conditions relevant to the erosion of carbon based materials of spacecraft in low Earth orbit (LEO). Since the energy difference between the ground state (X1Sg+) and the first excited state (a3?u) of  C2 is only 2.1 kcal/mol, both of the reactions O(3p) + C2(X1Sg+) and O(3p) + C2(a3?u) have been studied. We present here the detailed mechanism, branching between the singlet and triplet pathways, product energy disposal and angular distribution. Calculated cross sections predict that both of the CO(X1S) + C(3P) and CO(X1S) + C(1D) products can be found in equal amount at hyperthermal energies.

Theoretical studies of the O(<sup>3</sup>P) + C<sub>2</sub> reaction at hyperthermal energies

243rd National Meeting (2012)

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Theoretical studies of the O(3P) + C2 reaction at hyperthermal energies

Theoretical studies of the O(³P) + C₂ reaction at hyperthermal energies