ARTIFICIAL BOUNDARY INHOMOGENEITY METHOD FOR QUANTUM SCATTERING SOLUTIONS IN AN L(2) BASIS

A novel method for quantum reactive scattering calculations is introduced and tested for simple model problems. It is shown to be efficient and quite accurate. The method is based on a simple modification to the time independent Schrödinger equation, (H-E)ψ=0. It is obtained by setting (H-E)ψ=B where B is a localized boundary inhomogeneity. A necessary and sufficient number of arbitrary linearly independent wave functions represented by a real ℒ2 basis set over a finite range of scattering coordinate are generated. The subsequent analysis of the wave functions using a point fitting technique or flux amplitude evaluations produces the full S matrix. The real matrix representation of Green's operator and energy independent integrals involved promise an efficient calculational method. Even for multiarrangement reactive scattering, only an ℒ2 basis defined on a single coordinate system is needed. © 1994 American Institute of Physics.