Ontology type: schema:ScholarlyArticle Open Access: True
2010-01-08
AUTHORSNick Sablon, Remigius Mastalerz, Frank De Proft, Paul Geerlings, Markus Reiher
ABSTRACTThe extent of relativistic effects on the Fukui function, which describes local reactivity trends within conceptual density functional theory (DFT), and frontier orbital densities has been analysed on the basis of three benchmark molecules containing the heavy elements: Au, Pb, and Bi. Various approximate relativistic approaches have been tested and compared with the four-component fully relativistic reference. Scalar relativistic effects, as described by the scalar zeroth-order regular approximation methodology and effective core potential calculations, already provide a large part of the relativistic corrections. Inclusion of spin–orbit coupling effects improves the results, especially for the heavy p-block compounds. We thus expect that future conceptual DFT-based reactivity studies on heavy-element molecules can rely on one of the approximate relativistic methodologies. More... »
PAGES195-202
http://scigraph.springernature.com/pub.10.1007/s00214-009-0722-x
DOIhttp://dx.doi.org/10.1007/s00214-009-0722-x
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