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.
Gaussian-type-orbital basis sets for the calculation of continuum properties in molecules: The differential photoionization cross section of molecular nitrogen
CACELLI, IVO;MOCCIA, ROBERTO;
1998-01-01
Abstract
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.File in questo prodotto:
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