The ground state geometries of small neutral Agn(n=2–9) and cationic Agn+ (n=2–9) clusters have been determined in the framework of the Hartree–Fock and complete active space self-consistent field (CASSCF) procedure employing a relativistic effective core potential (RECP) accounting for core–valence correlation effects (CVC). Similarities and differences between topologies of neutral and charged structures have been found. Large scale configuration interaction (CI) calculations for 5s electrons only have been carried out for determining stabilities and ionization potentials (IP). A comparison between predicted and measured observables allows tentative geometrical assignments. Structural and electronic properties of small Ia and Ib clusters are compared.

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Articles you may be interested inElectronic excitation spectra of radical anions of cyanoethylenes and cyanobenzenes: Symmetry adapted cluster-configuration interaction study Effective core potentialconfiguration interaction study of electronic structure and geometry of small neutral and cationic Ag n clusters: Predictions and interpretation of measured properties J. Chem. Phys. 98, 7981 (1993); 10.1063/1.464552 Photodetachment and photofragmentation studies of semiconductor cluster anionsThe ground state geometries of small anionic Ag; (n = 2-9) clusters were determined in the framework of the Hartree-Fock procedure employing a relativistic effective core potential (RECP) accounting for core-valence correlation (CVC) effects. Large scale configuration interaction (CI) calculations for 5s electrons only were carried out in order to determine the ground state energies of anionic and neutral species as well as of excited states of the latter in the geometries of the former. The calculated vertical detachment and excitation energies account for the observed photodetachment spectroscopic patterns and permit an assignment of the cluster geometries. Structural and electronic properties of small la and Ib anionic clusters are compared.490

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