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Dokumenttyp:
Journal Article 
Autor(en):
Ramakrishnan, R.; Matveev, A. V.; Rosch, N. 
Titel:
The DFT plus U method in the linear combination of Gaussian-type orbitals framework: Role of 4f orbitals in the bonding of LuF3 
Abstract:
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...    »
 
Kongresstitel:
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...    »
 
Zeitschriftentitel:
Chemical Physics Letters 
Jahr:
2009 
Band / Volume:
468 
Heft / Issue:
4-6 
Seitenangaben Beitrag:
158-161