TY - JOUR
T1 - Symmetry assisted consideration of the dynamic pseudo Jahn-Teller problem in mixed-valence species with square topology
T2 - Intervalence optical bands
AU - Clemente-Juan, Juan Modesto
AU - Palii, Andrew
AU - Coronado, Eugenio
AU - Tsukerblat, Boris
N1 - Funding Information:
E.C. and J.M.C J thank EU (Project ELFOS and ERC Advanced Grant SPINMOL), the Spanish MINECO (grants MAT2011–22785, the CON SOLIDER project on Molecular Nanoscience), and the Generalidad Valenciana (Prometeo and ISIC Pro grammes of excellence) for the financial support of this work. A.P. acknowledges the University of Valen cia for a visiting research grant and the Supreme Council for Science and Technological Development of the Republic of Moldova (project 11.817.05.03A) for financial support. B.T. acknowledges financial sup port of the Israel Science Foundation (ISF, grant no. 168/09). A.P. and B.T. are grateful to COST Action CM1203 “Polyoxometalate Chemistry for molecular Nanoscience (PoCheMon)” for supporting this work.
PY - 2014/1/1
Y1 - 2014/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84902097262&partnerID=8YFLogxK
U2 - 10.1134/S0030400X14050075
DO - 10.1134/S0030400X14050075
M3 - Article
AN - SCOPUS:84902097262
SN - 0030-400X
VL - 116
SP - 802
EP - 809
JO - Optics and Spectroscopy (English translation of Optika i Spektroskopiya)
JF - Optics and Spectroscopy (English translation of Optika i Spektroskopiya)
IS - 5
ER -