Quantum state-resolved dynamics study for the reaction O(1D)+H2→OH+H(J=0)

Abstract

This paper presents an exact quantum state-to-state dynamics calculation for the prototype insertion reaction O(1D)+H2→OH+H with the total angular momentum J=0. By extending the Peng et al. previous study of total reaction probabilities [Chem. Phys. Lett. 248, 37 (1996)], the state-to-state reaction probabilities from the initial ground rovibrational state (v=j=0) have been obtained for 500 evenly spaced energy points covering the total energy from 0.3 to 0.8 eV. An individual state-to-state reaction probability is heavily oscillatory as a function of the collision energy, while the total reaction probability remains flat in the high-energy region, which implies that the reaction is predominantly direct. In the low-energy region, several possible resonance energies have been identified and compared to the reduced-dimension counterpart. The product-state distribution clearly demonstrates an inverted rotational distribution in which highly excited rotational states are excessively populated. The vibrational distribution is also in good agreement with the three-dimensional trajectory calculations as well as the reduced-dimension calculation.