caa a22 4500 378903772 CHVBK 20180305123524.0 cr unu---uuuuu 161128e20040501xx s 000 0 eng 10.1524/zpch.218.5.611.30501 doi (NATIONALLICENCE)gruyter-10.1524/zpch.218.5.611.30501 Variational Approach to Electron Transfer in Bridged Diruthenium Complexes [Elektronische Daten] [Elena Vollmer, Mattias Kordel, Thorsten Koslowski] In this work, we address the energetics of electron transfer in bridged diruthenium complexes from a theoretical and numerical perspective. The electronic structure of the bridged complexes is described by a tight-binding Hamiltonian, which is extended by an on-site spin pairing energy. The coupling of the system to a polarizable solvent is taken into account by a nonretarded reaction field. The resulting nonlinear Hamiltonian is solved within the Hartree-Fock mean-field approximation, and the emerging potential energy surface is analysed using Marcus´ theory of electron transfer reactions. For the systems studied here, the charge transfer rate depends on the chemical nature of the bridge rather than the intermetal distance. We discuss the special nature of the Creutz-Taube cation, which is on the border of charge delocalization. © 2004 Oldenbourg Wissenschaftsverlag GmbH Thermodynamics & statistical physics nationallicence Laboratory techniques, experiments nationallicence Physical chemistry nationallicence Vollmer Elena aut Kordel Mattias aut Koslowski Thorsten aut Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics Oldenbourg Wissenschaftsverlag GmbH 218/5/2004(2004-05-01), 611-622 0942-9352 218:5/2004<611 2004 218 zpch https://doi.org/10.1524/zpch.218.5.611.30501 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/zpch.218.5.611.30501 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Vollmer Elena aut NATIONALLICENCE 700 1- Kordel Mattias aut NATIONALLICENCE 700 1- Koslowski Thorsten aut NATIONALLICENCE 773 0- Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics Oldenbourg Wissenschaftsverlag GmbH 218/5/2004(2004-05-01), 611-622 0942-9352 218:5/2004<611 2004 218 zpch CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter