Computational approach to the Green function in reactive scattering

A technique for calculating the reduced multichannel Green function for 3D symmetric atom/diatom reactions is presented. This technique is based on a new method of integrating the close-coupled equations which preserves the Hermitian character of the kinetic energy operator within integration steps. Using this Green function technique, source point boundary conditions for the Green function can be applied for all source points by inverting a single matrix. A series of numerical results for a model reactive system are presented and discussed.