title: Adiabatic and non-adiabatic quantum dynamics calculation of O(1D) + D2 → OD + D reaction.
abstract: Adiabatic (1A' or 1A'' state) and non-adiabatic (2A'/1A' states) quantum dynamics calculations have been carried out for the title reaction (O((1)D) + D(2) → OD + D) to obtain the initial state-specified (v(i) = 0, j(i) = 0) integral cross section and rate constant using the potential energy surfaces of Dobbyn and Knowles. A total of 50 partial wave contributions have been calculated using the Chebyshev wave packet method with full Coriolis coupling to achieve convergence up to the collision energy of 0.28 eV. The total integral cross section and rate constant are in excellent agreement with experimental as well as quasi-classical trajectory results. Contributions from the adiabatic pathway of the 1A'' state and the non-adiabatic pathway of the 2A'/1A' states, increase significantly with the collision energy. Compared to the O((1)D) + H(2) system, the kinetic isotope effect (k(D)/k(H)) is found to be nearly temperature independent above 100 K and its value of 0.77 ± 0.01 shows excellent agreement with the experimental result of 0.81.
authors.affiliation: School of Physics, Shandong University, Jinan 250100, China.
authors.forename: Zhaopeng
authors.initials: Z
authors.lastname: Sun
authors.forename: Shi Ying
authors.initials: SY
authors.lastname: Lin
authors.forename: Yujun
authors.initials: Y
authors.lastname: Zheng