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MO: Fachverband Molekülphysik
MO 13: Stossprozesse, Energietransfer II (gemeinsam mit A)
MO 13.2: Vortrag
Donnerstag, 13. März 2008, 11:30–11:45, 3F
Relativistic and non-relativistic LDA, benchmark results and investigation on the dimers Cu2, Ag2, Au2, Rg2. — •Ossama Kullie — University of Kassel, Department of Natural Science, Institute of Physics
Using two spinor minimax method combined with finite element methods accompanied with extrapolation and counterpoise techniques enable us to obtain relativistic highly accurate results for two atomic molecules. Like in our previous work for the (Hartree-) Dirac-Fock-Slater (DFS) functional approximation, we investigate in this work the density functional approximations of the relativistic and nonrelativistic local-density functional, presenting highly accurate benchmark results of chemical properties on the dimers of the group 11(Ib) of the periodic table of elements. The comparison with DFS, with experimental and literature’s results shows that DFS is better behaved than the other two local functionals.
1-O. Kullie, H. Zhang and D. Kolb, submiited to Chem. Phys.. (2007)
2-O. Kullie, H. Zhang, J. Kolb and D. Kolb, J. Chem. Phys. 125, 244303 (2006)