Relativistic all-electron configuration interaction calculations on the gold atom.
In: Chemical Physics Letters, Jg. 160 (1989) ; Nr. 5-6, S. 507-513
Zeitschriftenaufsatz / Fach: Chemie
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.
Dieser Eintrag ist freigegeben.