Numerical implementation of reactive scattering theory

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Abstract
Algorithms for the effective calculation of reactive scattering probabilities are developed and tested on the hydrogenic atom–diatom system described by the Siegbahn–Liu–Truhlar–Horowitz potential energy surface. A three-dimensional finite element procedure is designed from a description in terms of hyperspherical coordinates. The Wigner–Eisenbud R-matrix theory is used for a recursive procedure which admits control with limits on the hyperradial propagation inward from an asymptotic region and for a symmetry preserving transformation to arrangement channel Jacobi coordinates.

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