Effective core potential-configuration interaction study of electronic structure and geometry of small neutral and cationic Agn clusters: Predictions and interpretation of measured properties

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Abstract
The ground state geometries of small neutral Ag n (n=2–9) and cationic Ag n + (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 correlationeffects (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.