Quantum Mechanics of the H+H2 Reaction: Exact Scattering Probabilities for Collinear Collisions

Abstract

The H + H2 reaction is very important in theoretical chemical dynamics (1-4). A model that is often used to study this reaction is to restrict the atoms to lie on a nonrotating line throughout the collision and to consider that the system is electronically adiabatic, i.e., it remains the lowest electronic state throughout the collision. This reduces the problem to scattering of three particles on a potential energy surface which is a function of two linearly independent coordinates. This model has been studied classically (5-8), and Mortensen and Pitzer (9) have calculated exact quantum mechanical reaction probabilities at five relative translational energies E0. In this Communication, we present some results of our more extensive exact calculations on this model of the H + H2 reaction and show their consequences for the validity of approximate theories of chemical reactions. For the cases considered here, the assumption of electronic adiabaticity causes very little error (10).

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