Continuum and bound molecular electronic wavefunctions for generalized multiple-scattering potentials

Abstract

Existing multiple-scattering treatments of bound and continuum electronic states of molecules are restricted to monopole potentials in the various spherical regions. We extend the treatment within these regions to a general potential. The corresponding multiple-scattering equations should facilitate accurate treatment of, e.g., effects of the buildup of charge between atomic centers due to bonding, of the dipole character of polar molecules, and of external fields.