We present a method for calculating the continuum wave function in electron-molecule scattering for an N×N discrete-basis-set representation of the potential. The method is based on the T-matrix method introduced by Rescigno, McCurdy, and McKoy. In this work, the wave function is used in a prescription for the variationally corrected partial-wave K matrix analogous to Kohn's variational formula for the scattering amplitude in three dimensions. Results presented for e - H2 scattering in the static-exchange approximation are in good agreement with other accurate calculations.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics