Quantum and quasi-classical dynamics of the C(³P) + O₂(³Σ-g) → CO(¹Σ⁺) + O(¹D) reaction on its electronic ground state.

ABSTRACT: The dynamics of the C(³P) + O₂(³Σ-g) → CO(¹Σ⁺) + O(¹D) reaction on its electronic ground state is investigated by using time-dependent wave packet propagation (TDWP) and quasi-classical trajectory (QCT) simulations. For the moderate collision energies considered (E_c = 0.001 to 0.4 eV, corresponding to a range from 10 K to 4600 K) the total reaction probabilities from the two different treatments of the nuclear dynamics agree very favourably. The undulations present in P(E) from the quantum mechanical treatment can be related to stabilization of the intermediate CO₂ complex with lifetimes on the 0.05 ps time scale. This is also confirmed from direct analysis of the TDWP simulations a

SUBMITTER: Goswami S 

PROVIDER: S-EPMC9533374 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature