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.
A. Monari, J. Pitarch-Ruiz, G.L. Bendazzoli, S. Evangelisti, J. Sanchez-Marin (2008). Full Configuration Interaction Study on the Tetrahedral Li4 Cluster. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 4, 404-413 [10.1021/ct7003319].
Full Configuration Interaction Study on the Tetrahedral Li4 Cluster
MONARI, ANTONIO;BENDAZZOLI, GIAN LUIGI;
2008
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
