Low-energy electron scattering from a model H2 potential using finite elements in two dimensions

The Schrodinger equation for the scattering of an electron by a hydrogen molecule is solved by the finite element method, in spherical coordinates, using fifth-order Hermite interpolating polynomials. The computational method is quite similar to the work of Shertzer and Botero [Phys. Rev. A 49, 3673 (1994), and references therein]. However, to study large systems, an effective one-particle dynamical equation is defined, unlike the procedure of Shertzer and Botero. To illustrate the basic computational procedure, a model electron–H2 interaction potential (static+exchange+polarization) is constructed and the K-matrix is calculated. A novel feature of the present method is the procedure for extracting the partial-wave amplitudes at a value of r, the size of which is fixed by the range of nonlocal potentials in the problem, and then propagating the scattering amplitudes out to an effective infinity where the converged K-matrix is determined. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 591–600, 1997