On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu). - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2012

On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu).

Stefano Evangelisti
Thierry Leininger
Antonio Monari

Résumé

The lowest electronic state of distorted tetrahedral X(4) clusters (with X = Li, Na, K, Cu) is studied at coupled-cluster level using high-quality atomic basis sets. The ground state is found to have a triplet spin symmetry for this kind of geometry and for all the considered atomic species. The equilibrium geometries correspond to Jahn-Teller-distorted oblate tetrahedra having D(2d) symmetry, and tetrahedric structures are local minima on the potential-energy surfaces for the triplet states. Their energies lie between 0.2 eV (for the K(4) cluster) and 0.9 eV (for Cu(4)) above the absolute minimum of the corresponding systems, which is a spin singlet having a rhombus geometry.

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hal-00872616 , version 1 (14-10-2013)

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Marco Verdicchio, Stefano Evangelisti, Thierry Leininger, Antonio Monari. On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu).. Journal of Chemical Physics, 2012, 136 (9), pp.094301-094307. ⟨10.1063/1.3687907⟩. ⟨hal-00872616⟩
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