Düsseldorf 2007 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 42: Quantum Chemistry (Theory)
MO 42.1: Vortrag
Mittwoch, 21. März 2007, 11:30–11:45, 6D
Relativistic density functional calculations based on the 2-spinor minimax principle for diatomic molecules — •Ossama Kullie and Dietmar Kolb — FB18, Uni Kassel, Heinrich-Plett Str. 40, 341132 Kassel, Germany
The two spinor minimax method, utilizing the finite element methods (FEM), gives highly accurate values in relativistic density density functional calculations for two atomic molecules, especially considering systems with up to super heavy atoms like Rg2. One obtain benchmark values for bond length, vibrational frequency, and dissociation energy. In our previous work we demonstrated this for Dirac-Fock-Slater (DFS) functional [1].
In present talk we show density functional calculations for different type of functionals including Non- and relativistic LDA,and eventual GGAs, functionals for the dimers of the group 11 (IB) of the periodic table Cu2, Ag2, Au2, Rg2. We compare our result with values from the literature and with the experimental values so far are available. We hope that we can, like in the case of DFS, show in a systematic way the behaviors of these functionals and shed new light on this behaviors.
[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. J. Chem. Phys. 126, 1 (2007).