Constant centrifugal potential approximation for atom–diatom chemical reaction dynamics

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Abstract
The constant centrifugal potential approximation (CCPA) is generalized so as to be applicable to the reactions of rotationally excited reactants. The accurate calculations of reaction probabilities are required only for J≤‖Ωi‖MAX(≤ji), where J is the total angular momentum quantum number, ji represents the initial rotational state of a reactant diatomic molecule, Ωi is the z component of J in the body-fixed frame in the initial arrangement and ‖Ωi‖MAX is the maximum of such ‖Ωi‖’s that give significant contributions to the reaction. The method is applied to the D+H2(vi=0,ji) reaction with use of the hyperspherical coordinates, and is proved to be useful by comparing the results with those, of the authors’ own accurate calculations. The reaction mechanisms are clarified with respect to the dependence on Ωi and ji.