Abstract
An analytical potential energy surface has been devised which is suitable for a dynamical study of the reaction C(3P) + O2(3Σ g -) →CO(1Σ+) + O(1D) … (1). An average triplet surface derived from scattering data on O(3P) + CO(1Σ+) has been used to deduce intersections with the singlet surface. A classical dynamical study of reaction (1) has been carried out with the inclusion of non-adiabatic transitions at the intersections. The probability of non-adiabatic transitions is calculated to be small, in agreement with experiment. The internal energy distribution of CO(1Σ+) has been calculated and shows a vibrational population inversion with a maximum at υ′ ∼ 14. This is also in qualitative agreement with experiment. The calculated rate constant for reaction (1) at 300 K is 1·92 × 10-11 cm3 mole-1 s-1 which is 26 per cent less than the most recent experimental estimate.
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