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Article Dans Une Revue International Journal of Quantum Chemistry Année : 2010

High-spin states in tetrahedral X4 clusters (X = H, Li, Na, K)

Résumé

The high-spin electronic states for lithium, sodium, and potassium four-atom clusters were studied. In particular, we performed coupled cluster geometry optimization of the quintet state in tetrahedral geometry. The quintet state of these systems is characterized by having all the valence electron unpaired, giving rise to the so-called no-pair bonding. Single-point full configuration interaction computations on the equilibrium geometries for the various clusters are also presented. The analysis of the valence orbitals in a localized representation confirms the importance of the p atomic orbitals to explain this unusual type of bond.

Dates et versions

hal-00873128 , version 1 (15-10-2013)

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Citer

Antonio Monari, Jose Pitarch-Ruiz, Gian Luigi Bendazzoli, Stefano Evangelisti, José Sánchez-Marín. High-spin states in tetrahedral X4 clusters (X = H, Li, Na, K). International Journal of Quantum Chemistry, 2010, 110 (4), pp.874-884. ⟨10.1002/qua.21987⟩. ⟨hal-00873128⟩
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