Generalized Sturmian Functions in prolate spheroidal coordinates: Continuum states

DARIO M. MITNIK; A.L. FRAPICCINI; ANCARANI, LORENZO U.

New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes

Elsevier

Lugar: Amsterdam; Año: 2021;

We propose and implement a spectral approach to describe continuum states of diatomic systems. The method is based on Generalized Sturmian Functions in prolate spheroidal coordinates. With the one-electron dihydrogen cation as an example, we demonstrate the numerical efficiency by calculating photoionization cross sections.