Symmetry assisted consideration of the dynamic pseudo Jahn-Teller problem in mixed-valence species with square topology: Intervalence optical bands

Juan Modesto Clemente-Juan, Andrew Palii, Eugenio Coronado, Boris Tsukerblat

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Abstract

Here we report the evaluation of the electronic and vibronic levels of mixed-valence tetra-ruthenium (2Ru(II) + 2Ru(III)) systems (assembled as two coupled Creutz-Taube complexes) for which possible molecular implementations of quantum-dot cellular automata was proposed. These complexes are representatives of Robin and Day classes I, II, and III and thefore the vibronic coupling is crucially important for the adequate description of the magnetic characteristics and profiles of the intervalence optical bands. We apply recently suggested symmetry-adapted approach to the accurate solution of the dynamic pseudo Jahn-Teller problems (1 B 1g, 21 A 1g, 1 B 2g, 1 E u ) (b 1g + e u ) and (3 A 2g, 3 B 1g, 23 E u ) - (b 1g + e u ) in bi-electronic mixed-valence species with square topology. The algorithm for the solution of the eigen-problem takes full advantage of the point symmetry arguments and therefore the full matrix of the Jahn-Teller JT Hamiltonian is blocked according to the irreps of the point group. The vibronic basis is used for the evaluation of the shape-functions of the intervalence optical absorption in mixed-valence tetra-ruthenium (2Ru(II) + 2Ru(III)) complexes.

Original languageEnglish
Pages (from-to)802-809
Number of pages8
JournalOptics and Spectroscopy (English translation of Optika i Spektroskopiya)
Volume116
Issue number5
DOIs
StatePublished - 1 Jan 2014

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