IAFE   05512
INSTITUTO DE ASTRONOMIA Y FISICA DEL ESPACIO
Unidad Ejecutora - UE
capítulos de libros
Título:
Collision processes using effective potentials
Autor/es:
MENDEZ, ALEJANDRA MARTA PATRICIA; MITNIK, DARIO MARCELO; MIRAGLIA, JORGE ESTEBAN
Libro:
Advances in Quantum Chemistry: State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More
Editorial:
Academic Press
Referencias:
Año: 2019; p. 179 - 200
Resumen:
We investigate the feasibility of using pseudopotentials to generate the bound and continuum orbitals needed in collisional calculations. By examination of several inelastic processes in the first Born approximation, we demonstrate the inconveniences of this approach. Instead, we advocate use of effective potentials obtained with the depurated inversion 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.