A classical dynamical study of the reaction between C(3P) and O2(3Σg-)
- 1 May 1977
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 33 (5) , 1479-1494
- https://doi.org/10.1080/00268977700101241
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.Keywords
This publication has 22 references indexed in Scilit:
- Analytical potentials for triatomic molecules from spectroscopic dataMolecular Physics, 1976
- The dynamics of the O(1D2)+CO(X 1Σ+, v=0) reactionThe Journal of Chemical Physics, 1976
- Theoretical study of the O(1D) + H2(1Σg+) reactive quenching processMolecular Physics, 1976
- Analytical potentials for triatomic molecules from spectroscopic dataMolecular Physics, 1975
- Kinetic investigation of ground state carbon atoms, C(23 P J )Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1975
- Vibrational excitation of CO from the reaction C + O2Chemical Physics Letters, 1973
- Kinetic investigation of electronically excited oxygen atoms, O(21D2), by time-resolved attenuation of atomic resonance radiation in the vacuum ultra-violet. Part 2.—Collisional quenching by the atmospheric gases N2, O2, CO, CO2, H2O and O3.Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1973
- Recent advances in the chemistry of electronically excited atomsChemical Reviews, 1970
- Reactions of atomic carbon with π-bonded inorganic moleculesJournal of Inorganic and Nuclear Chemistry, 1964
- The Reactions of Atomic Carbon with Ethylene. I. Production of Allene and MethylacetyleneJournal of the American Chemical Society, 1964