Hybrid approximate solution-approximate potential approach to the solution of coupled equations for atom-molecule reactive scattering
The generalized log-derivative method is applied to the coupled equations problem for collinear atom-molecule reactions formulated in terms of natural collision coordinates. A comparison with the ''\({\mathcal R}\)-matrix propagation'' method is made. The comparison is based on numerical tests performed on the \(H+H_ 2\) reaction. Some tests were made also on the asymmetric \(F+H_ 2\) system. In consequence of these tests two hybrid versions of the RXN1D program were developed. They are demonstrated to be about two times faster than the original version.
scientific article; zbMATH DE number 3990813