Published in

American Institute of Physics, The Journal of Chemical Physics, 9(136), p. 094301

DOI: 10.1063/1.3687907

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

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

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.