A theoretical study of the dynamics of the O(1D) + D2 reaction has been performed at the collision energies (Ec = 86.7 meV and 138.8 meV) of a recent high resolution molecular beam experiment using the D-atom Rydberg “tagging” technique (X. Liu et al., Phys. Rev. Lett., 2001, 86, 408). The theoretical calculations have been carried out on the ab initio 11A′, 11A″ and 21A′ potential energy surfaces (PES) by Dobbyn and Knowles. The quasiclassical trajectory (QCT) method was used for the investigation on the ground electronic PES (11A′). Non-adiabatic transitions between this PES and the excited 21A′ were considered by using a trajectory surface hopping methodology. An accurate quantum mechanical (QM) approach
was used for the reaction on the excited 11A′ PES. The theoretical results are globally in good agreement with the measurements and indicate that, although the excited 11A″ surface does contribute to the reaction at the higher collision energy, a large part of the observed increase in backward reactive scattering is due to the reaction over the ground state 11A′ PES.
You have access to this article
Please wait while we load your content...
Something went wrong. Try again?