The differential cross section of the valence one-photon ionization of N-2 is computed in the random phase approximation using large L-2 basis sets of Gaussian-type orbitals (GTO's) and a K-matrix-based technique. Several special polynomial spherical GTO's are included in the basis set used to adequately represent the orbitals lying in the electronic continuum. Ionization channels originating from the 3 sigma(g), 1 pi(u), 2 sigma(u), and 2 sigma(g) occupied orbitals are considered, both in separated and interacting channel approaches.
|Autori:||Cacelli I; Moccia R; Rizzo A|
|Titolo:||Gaussian-type-orbital basis sets for the calculation of continuum properties in molecules: The differential photoionization cross section of molecular nitrogen|
|Anno del prodotto:||1998|
|Digital Object Identifier (DOI):||10.1103/PhysRevA.57.1895|
|Appare nelle tipologie:||1.1 Articolo in rivista|