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Boris Tsukerblat, Andrew Palii, Juan M. Clemente-Juan, Alejandro Gaita-Ariño and Eugenio Coronado A symmetry adapted approach to the dynamic Jahn-Teller problem: Application to mixed-valence polyoxometalate clusters with keggin structure International Journal of Quantum Chemistry 112

Version of Record online: 15 MAY 2012 | DOI: 10.1002/qua.24152

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Large scale Jahn-Teller systems, especially high-nuclearity mixed-valence clusters, represent an important class of objects in molecular nanoscience. While the quantum-mechanical solution for the eigen-problem has been proposed earlier, the vibronic properties of these systems remained unknown due to the lack of efficient computational tools. Here, a symmetry-adapted approach to the dynamic vibronic problem is developed and applied to a reduced mixed-valence Keggin polyoxometalate. In this molecular metal-oxide an electronic pair is delocalized over twelve sites giving rise to a complicated vibronic problem for the spin-singlet and spin-triplet states.

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