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RESEARCH PRODUCT
Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster
Antonio MonariGian Luigi BendazzoliJosé Sánchez-marínStefano EvangelistiJ. Pitarch-ruizsubject
Physics010304 chemical physicsQUANTUM CHEMISTRYLITHIUM CLUSTERFULL CONFIGURATION INTERACTIONTetrahedral molecular geometryRhombusState (functional analysis)010402 general chemistry01 natural sciencesFull configuration interactionMolecular physics0104 chemical sciencesComputer Science ApplicationsCoupled cluster0103 physical sciencesTetrahedronCluster (physics)Physical and Theoretical ChemistryValence electrondescription
International audience; The Li4 cluster low lying electronic states were studied. In particular we investigated the tetrahedral geometry at full CI and coupled cluster level, with basis sets of increasing quality. The 5A2 electronic state, characterized by having all the valence electrons unpaired, forming a quite stable no-pair bonding state, was studied in greater detail. In order to compare the energies we also studied the Li4 rhombus singlet ground state. The ability of coupled cluster with perturbative triples to correctly reproduce energy levels in a quasi-degenerate system was validated with respect to the full CI.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-02-01 |