Theoretical Study of Isotopic Effect of Oxygen Atom on the Stereodynamics for the O(³P)+ D₂ → OD+D Reaction

Quasi-classical trajectory theory is used to study the isotope effect of oxygen atoms on the vector correlations in the O(³P)+D₂ reaction at a collision energy of 25kcal/mol using accurate potential energy surface of the ³A' triplet state. The distributions of p(θ_r) and the distribution of dihedral angel p(φ_r) as well as p(θ_r, φ_r) are calculated. Moreover, four polarization-dependent generalized differential cross sections (PDDCSs) of product are presented in the center-of-mass frame. The results indicate that the polarization of the product presents different characters for the isotope effect of oxygen atoms. Isotopic substitute can cause obviously different effects on the four PDDCSs.