Düsseldorf 2007 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 31: Poster: Quantum Chemistry (Theory)
MO 31.2: Poster
Dienstag, 20. März 2007, 16:30–18:30, Poster A
Relativistic 2-spinor miimanx density functional calculations for ZnO, CdO, HgO, UubO, and Cu2, Ag2, Au2, Rg2 — •Ossama Kullie and Dietmar Kolb — FB18, Uni Kassel, Heinrich-Plett Str. 40, 34132 Kassel, Germany
Fully relativistic 2-spinor Density functional calculations can be done with the help of the minimax principle. In this poster we show that the two spinor minimax method, utilizing the finite element methods (FEM), gives highly accurate values in relativistic Dirac-Fock-Slater (DFS) density functional calculations for two atomic molecules, especially considering systems with up to super heavy atoms like UubO, Rg2. We demonstrated that one obtain benchmark values for bond length, vibrational frequency, and dissociation energy. We compare our result with our LCAO calculations, with literature values and with experimental values so far are available, and show that our highly accurate values shed a new light on the quality of the DFS-density functional[1].
[1] O. Kullie, H. Zhang, J. Kolb and D. Kolb, Relativistic density functional calculations using two-spinor minimax Finite-Element method and linear combination of atomic orbitals for ZnO, CdO, HgO, UubO, and Cu2, Ag2, Au2, Rg2