ECP-CI STUDY OF ELECTRONIC-STRUCTURE AND GEOMETRY OF SMALL NEUTRAL AND CHARGED AG(N) CLUSTERS - PREDICTIONS AND INTERPRETATION OF MEASURED PROPERTIES

The ground state geometries of small neutral Ag(n)(n = 2-9) and charge d Ag(n)+/-(n = 2-9) clusters have been determined in the framework of the SCF procedure employing a relativistic pseudopotential accounting for core-valence correlation effects (RECP-CVC). Similarities and diff erences between neutral and charged clusters have been found. Large sc ale CI for 5s electrons only has been carried out for determining stab ilities, ionization potentials (IP) and vertical detachment energies ( VDE) of anions. A comparison between predicted and measured observable s allows for the tentative structural assignments. In addition, the lo w lying energies of excited states for the neutral species at the anio nic geometries have been calculated to account fully for geometrical a nd spectroscopic assignment to the photodetachment measurements.