Application of Toeplitz matrices to scattering processes. A NIP-Toeplitz approach to treating chemical reactions

In this work a new approach to treating reactive (exchange) processes is presented. It is based on the ability of negative imaginary potentials (NIP) to decouple products arrangemens without causing reflection and on the asymptotic behavior of the Hamiltonian which turns into a Toeplitz operator. The theory is developed within the discrete variable representation (DVR). This mixed approach is tested for the collinear H + H2 reactive system for which accurate results were obtained.