Journal Articles Advances in Quantum Chemistry Year : 2023

On the use of complex GTOs for the evaluation of radial integrals involving oscillating functions

Abstract

We study two classes of radial integrals involving a product of bound and continuum one-electron states. Using a representation of the continuum part with an expansion on complex Gaussian Type Orbitals, such integrals can be performed analytically. We investigate the reliability of this scheme for low-energy physical parameters. This study serves as a premise in view of potential applications in molecular scattering processes.
Fichier principal
Vignette du fichier
AMMAR LECLERC ANCARANI resub.pdf (732) Télécharger le fichier
Origin Files produced by the author(s)

Dates and versions

hal-04574953 , version 1 (14-05-2024)

Identifiers

Cite

Abdallah Ammar, Arnaud Leclerc, Lorenzo Ugo Ancarani. On the use of complex GTOs for the evaluation of radial integrals involving oscillating functions. Advances in Quantum Chemistry, 2023, Advances in Quantum Chemistry, 88, pp.133-149. ⟨10.1016/bs.aiq.2023.03.002⟩. ⟨hal-04574953⟩
22 View
17 Download

Altmetric

Share

More