Molecular photoionisation calculations with numerical continuum wavefunctions: application to the hydrogen molecule

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Abstract
A direct fully numerical method for the generation of molecular continuum wavefunctions is presented. The general approach represents a major extension of procedures which are well established for atomic systems. The 1 sigma g photoionisation cross section for the hydrogen molecule is reported using a relaxed Hartree-Fock potential for the molecular ion core determined from a (15s, 10p) uncontracted Gaussian bound-state calculation. Good agreement with experiment is reported to within 6 eV of threshold.