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Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2008

Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster

Résumé

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.
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Dates et versions

hal-00951667 , version 1 (25-02-2014)

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Antonio Monari, Jose Pitarch-Ruiz, Gian Luigi Bendazzoli, Stefano Evangelisti, Jose Sanchez-Martin. Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster. Journal of Chemical Theory and Computation, 2008, 4 (3), pp.404-413. ⟨10.1021/ct7003319⟩. ⟨hal-00951667⟩
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