Electron scattering by diatomic molecules: Iterative static-exchange techniques

Abstract

Iterative techniques are developed and examined for the solution of the single-center, fixed-nuclei electron-molecule scattering equations. They are found to have wide application to scattering by both large and small homo- and heteronuclear diatomic molecules. It is found that enforcement of orthogonality of the bound and continuum orbitals is required for efficient convergence with iteration. Results are presented for the molecules ${\mathrm{H}}_{2}$, ${\mathrm{N}}_{2}$, LiH, and CO.