Reactivity bands in atom–molecule collisions. III. The coplanar (H, H2) reaction

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Abstract
The coplanar collision of H+H2 is studied by quasiclassical methods for translational energies of 0–2 eV. By using systematic selection of initial conditions, reactivity bands are obtained in 2D which are analogous to those seen previously in 1D. Reaction time, product scattering angle, and product internal energy show extrema at band edges. By use of continuity, reactivity maps and product attribute maps are obtained, which show the possible outcome of any given trajectory at selected values of the internal coordinates. Opacity functions and excitation functions are given and compared to those obtained from Monte Carlo calculations on the same system. The origin of time peaks is examined in terms of the internal modes of the H3 complex, including the asymmetric stretch. The orientation effect of the H3 surface is discussed and used to account for trends in threshold and antithreshold values, and in the increased reactivity observed for nonlinear configurations. Coplanar reaction mechanisms are analyzed and compared to 3D results.