REDUCED DIMENSIONALITY DIATOM DIATOM REACTIVE SCATTERING - APPLICATION TO A MODEL H2+A2-]H+HA2 REACTION

We apply a recently formulated quantum theory of diatom-diatom reactions [Q. Sun and J. M. Bowman, Int. J. Quant. Chem., Quant. Chem. Symp. (in press)] to a model collinear H2 + A2→H + HA2 reaction, where A has the mass of a hydrogen atom. The theory assumes one diatom bond is nonreactive, and the reactive scattering Hamiltonian is written in terms of hyperspherical and cylindrical coordinates. The potential-energy surface used is the PK2 H + H2 surface augmented by a harmonic degree of freedom describing the nonreactive A2. Details of the formulation and solution of the coupled-channel equations are given, along with convergence tests, and a discussion of the new state-to-state transition probabilities. In particular, the partial quenching of the well-known collinear H + H2 resonances is noted. © 1990 American Institute of Physics.