An application of the modified pseudo-potential method to e--CO scattering

Abstract

The pseudo-potential method proposed by Burke and Chandra [10] is applied here to the study of e--CO scattering. The numerical problems associated with an efficient convergence of both the single-centre expanded orbitals (bound and continuum) and the multipolar expansion of the static interaction potential are discussed. It is found that for electrons colliding on polar molecules at low energies it is convenient as well as useful to partition the whole space into two regions for which the scattering problem should be solved independently. In the inner molecular region the presence of nuclear singularities, highly anisotropic short-range terms, and exchange contributions justifies the use of a body-fixed frame of reference. The modified pseudo-potential method then provides an elegant way to solve the problem. In the outer region, however, only the weak long-range forces are effective and one should really look for a treatment with a laboratory-fixed frame of reference which is related to the other frame b...