Collision processes using effective potentials

A.M.P. MENDEZ; D.M. MITNIK; J.E. MIRAGLIA

State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More

Elsevier

Lugar: New York; Año: 2019; p. 179 - 200

We investigate the feasibility of using pseudopotentials to generate the bound and continuum orbitals needed in collisional calculations. By examination of several inelasticprocesses in the first Born approximation, we demonstrate the inconveniences of this approach. Instead, we advocate use of effective potentials obtained with the depuratedinversion method (DIM). In this contribution, we extend this method to molecular systems. Calculations of single first-order photoionization and proton-impact ionization using the DIM show fair agreement with experimental results for both atoms and molecules.