Sudden rotation reactive scattering: Theory and application to 3-D H+H2

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Abstract
An approximate quantum mechanical theory of reactive scattering is presented and applied to the H+H2 reaction in three dimensions. Centrifugal sudden and rotational sudden approximations are made in each arrangement channel, however, vibrational states are treated in a fully coupled manner. Matching of arrangement channel wave functions is done where the arrangement channel centrifugal potentials are equal. This matching is particularly appropriate for collinearly favored reactions. Integral and differential cross sections are calculated for the H+H2 reaction for H2 in the ground and first excited vibrational states. These calculations employ the Porter–Karplus potential energy surface mainly to allow for comparisons with previous accurate and approximate quantal and quasiclassical calculations.