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MO: Molekülphysik

MO 44: Quantum Chemistry and Molecular Dynamics

MO 44.1: Talk

Wednesday, March 15, 2006, 16:30–16:45, H12

2-spinor Minimax Dirac-Fock-Slater FEM Calculations for heavy two Atomic Molecules — •Ossama Kullie and Dietmar Kolb — Department of Natural Science, University of Kassel, Germany

2-spinor fully relativistic calculations based on the minimax principle can be done[1,2]. In this talk we discuss finite element (FEM) 2-spinor minimax Dirac-Fock-Slater calculations for strongly relativistic molecules, i. e. with heavy atoms. As examples we give, ZnO, CdO, HgO, Cu2, Ag2, Au2 and UubO, UuuX, where Uuu has the charge Z=111. X stands for some atom like Au, Uuu. A comparison with traditional 4-spinor LCAO results will be given. [1] O. Kullie, D. Kolb, A. Rutkowski, Chem. Phys. Lett. 383, 215 (2004). [2] O. Kullie, Inaugural-Dissertation, Universtity of Kassel (2004).