Jansen, Georg; Hess, Bernd A.:
Relativistic all-electron configuration interaction calculations on the gold atom.
1989
In: Chemical Physics Letters, Jg. 160 (1989), Heft 5-6, S. 507 - 513
Artikel/Aufsatz in Zeitschrift / Fach: Chemie
Titel:
Relativistic all-electron configuration interaction calculations on the gold atom.
Autor(in):
Jansen, Georg im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen; Hess, Bernd A.
Erscheinungsjahr
1989
Erschienen in:
Chemical Physics Letters, Jg. 160 (1989), Heft 5-6, S. 507 - 513
ISSN

Abstract:

Results of relativistic and non-relativistic SCF and CI calcns. are given for the gold atom, using the spin-free no-pair Hamiltonian in a basis set expansion. A new basis set for the gold atom is discussed and its results in relativistic and non-relativistic SCF calcns. are compared to those of numerical Dirac-Hartree-Fock and Hartree-Fock calcns., resp. Excitation energies, electron affinities, and ionization potentials were calcd. using a multi-ref. CI technique and are in reasonable agreement with expt. in the relativistic case.