E-mail

E-mail a Wiley Online Library Link

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

Thumbnail image of graphical abstract

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.

Complete the form below and we will send an e-mail message containing a link to the selected article on your behalf

Required = Required Field

SEARCH