| Issue |
J. Chim. Phys.
Volume 71, 1974
|
|
|---|---|---|
| Page(s) | 18 - 20 | |
| DOI | https://doi.org/10.1051/jcp/1974710018 | |
| Published online | 28 May 2017 | |
External constraints for inner-shell molecular ion calculations
1 Instituto di Chimica Fisica, Universita di Pisa, 56100 Pisa - And Laboratorio di Chimica Quantistica ed Energetica Molecolare del CNR (which supported this research), Italy.
2 Instituto di Chimica Fisica, Universita di Pisa, 56100 Pisa, Italy.
Inner-shell ionization energies in some model molecular systems are reported. They were derived via direct calculation of the relevant upper states expanded over the same basis sets used for the ground state, neutral, configurations of the initial closed-shell Ψo(N) wavefunctions. External constraints included during the SCF process are shown to improve the agreement with ESCA experiments.
Résumé
Les énergies de ionisation dans les couches internes de molécules simples ont été calculées dans le modèle d’Hartree-Fock avec l’introduction d’une condition d’orthogonalisation spécifique. On trouve que cette condition permet d’obtenir des résultats améliorés par rapport aux techniques traditionnelles.
© Paris : Société de Chimie Physique, 1974