Using the DFT + U methodology with a localized basis set, we studied the role of Lu 4f orbitals in the bonding of LuF3. We carried out scalar relativistic all-electron Douglas-Kroll-Hess DFT calculations of geometry, atomization energy, and vertical ionization potentials without and with the Hubbard term. The on-site repulsion parameter U-eff for Lu 4f orbitals was estimated from reference atomic data. With U-eff > 0, atomic localization of the valence 4f-like molecular orbitals is recovered, thus removing the spurious mixing of Lu 4f and F 2p orbitals present in standard Kohn-Sham calculations, while the molecular properties of LuF3 remained unchanged. (C) 2008 Elsevier B. V. All rights reserved.     «

Using the DFT + U methodology with a localized basis set, we studied the role of Lu 4f orbitals in the bonding of LuF3. We carried out scalar relativistic all-electron Douglas-Kroll-Hess DFT calculations of geometry, atomization energy, and vertical ionization potentials without and with the Hubbard term. The on-site repulsion parameter U-eff for Lu 4f orbitals was estimated from reference atomic data. With U-eff > 0, atomic localization of the valence 4f-like molecular orbitals is recovered, th...     »

ISI Document Delivery No.: 393YJ Times Cited: 6 Cited Reference Count: 41 Ramakrishnan, Raghunathan Matveev, Alexei V. Roesch, Notker Roesch, Notker/C-1182-2010 Deutscher Akademischer Austauschdienst (DAAD); Bundesministerium fur Wirtschaft und Technologie (Germany) [02E10186]; Fonds der Chemischen Industrie (Germany) R. R. gratefully acknowledges a fellowship of Deutscher Akademischer Austauschdienst (DAAD). This work was partially supported by Bundesministerium fur Wirtschaft und Technologie (Germany), Grant No. 02E10186, and the Fonds der Chemischen Industrie (Germany). 6 Elsevier science bv Amsterdam     «

ISI Document Delivery No.: 393YJ Times Cited: 6 Cited Reference Count: 41 Ramakrishnan, Raghunathan Matveev, Alexei V. Roesch, Notker Roesch, Notker/C-1182-2010 Deutscher Akademischer Austauschdienst (DAAD); Bundesministerium fur Wirtschaft und Technologie (Germany) [02E10186]; Fonds der Chemischen Industrie (Germany) R. R. gratefully acknowledges a fellowship of Deutscher Akademischer Austauschdienst (DAAD). This work was partially supported by Bundesministerium fur Wirtschaft und Technologie...     »