Infinite-order discrete-variable representation theory of rearrangement scattering

We recently developed the infinite-order discrete-variable representation ( IO-DVR) theory of quantum scattering, which has been proven to yield highly accurate results even for multidimensional rearrangement scattering system s. In this paper we illustrate this theory by considering a one-dimensional reaction path model in which the potential is taken to be an Eckart barrie r. In another application, we consider a two-degree-of-freedom model for H + H-2 rearrangement collisions. This application is sufficiently complex th at it is impractical to calculate the rearrangement scattering matrix by us ing the previous theory of Eisenberg et al., but with the IO-DVR theory, th e problem is made easy. We demonstrate the convergence behavior of the IO-D VR theory with the size of the interaction region and the density of the DV R grid points. Also we find that the set of linear equations involved in th is application is efficiently solved via an iterative method which exploits the sparsity of the relevant matrix.