Translational basis set contraction in variational reactive scattering

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Abstract
A new translational basis set is introduced for quantum reactive scattering calculations that use the log derivative version of the Kohn variational principle. This basis set, which is similar in many respects to that used in electron–atom scattering calculations by Burke and Robb, is obtained by contracting a primitive basis of Lobatto shape functions to the box eigenfunctions of a one-dimensional reference Hamiltonian H0. In addition, a single energy-dependent scattering function is included in the variational expansion to ensure completeness at the boundary of the box. One fairly obvious choice for the reference Hamiltonian in an atom–diatom reaction is suggested, and all of the equations which are actually needed to implement the method in this context are carefully described. Example applications to the three-dimensional F+H2 reaction are then chosen to illustrate the practical potential of the approach.

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