Theory of distorted-wave Born approximation for reactive scattering of an atom and a diatomic molecule

Abstract

Theoretical analysis was made on the transition matrix of the distorted‐wave Born approximation for reactive collisions of an atom and a diatomic molecule. Using an ordinary representation in which projections of the angular momentum of the initial and the final molecule are referred to the same fixed space axis, we separate out the angular variables describing the rigid rotation of the three‐particle system and thus reduce the five‐dimensional integral in the transition matrix to a three‐dimensional integral. The significance of the present formulation is illustrated by actual calculations of the reactive scattering of the (H, H₂) system. For 0 → 0 rotational transition, early results are reproduced with less than 1% of the computer time previously used. For 0 → 1 rotational transition, present results which are also readily obtained are compared with those of close‐coupling calculation. The reliability of the adiabatic distorted‐wave model for reactive scattering and possible impacts of the present formulation on kinetics are discussed.