Effective core potential-configuration interaction study of electronic structure and geometry of small anionic Ag n clusters: Predictions and interpretation of photodetachment spectra
1994; American Institute of Physics; Volume: 100; Issue: 1 Linguagem: Inglês
10.1063/1.466964
ISSN1520-9032
AutoresVlasta Bonačić‐Koutecký, L. Češpiva, Piercarlo Fantucci, Jiřı́ Pittner, J. Koutecký,
Tópico(s)Spectroscopy and Quantum Chemical Studies
ResumoThe ground state geometries of small anionic Ag−n(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 Ia and Ib anionic clusters are compared.
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