Pizlo, Artur; Jansen, Georg; Hess, Bernd Artur; Von Niessen, Wolfgang:

Ionization potential and electron affinity of the gold atom and the gold hydride (AuH) molecule by all-electron, relativistic, configuration-interaction and propagator techniques.

In: Journal of Chemical Physics (J.Chem.Phys.), Jg. 98 (1993) ; Nr. 5, S. 3945-3951
ISSN: 0021-9606
Zeitschriftenaufsatz / Fach: Chemie
We present the results of all-electron relativistic and nonrelativistic ab initio calcns. on ionization potentials, electron affinities, and excitation energies for the gold atom and the gold hydride mol. Values obtained from selecting multireference CI (CI) methods, full-class singles-doubles multireference CI, averaged coupled pair functional (ACPF), and various Green's function methods {outer valence Green's function (OVGF), algebraic diagrammatic construction in third order [ADC(3)]} are compared and generally found to be in good agreement. Relativistic effects are taken into account by means of the spin-free no-pair Hamiltonian obtained from a second-order Douglas-Kroll transformation. The influence of relativistic effects and electron correlation on the investigated properties is discussed. As far as expts. are available, our calcns. are in good agreement with the measurements. Our best est. for the ionization potential of the gold atom is 9.08 eV (expt. 9.22 eV) and 2.28 eV for the electron affinity (expt. 2.31 eV).