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MO: Molekülphysik
MO 5: Theorie I
MO 5.5: Talk
Monday, March 22, 2004, 15:00–15:15, HS 355
Minimax LCAO Approach to the Relativistic Two Center Coulomb Problem and its FEM Spectrum — •Hui Zhang, Ossama Kullie, and Dietmar Kolb — Fachbereich Naturwissenschaften Theoretische Physik, Heinrich-Plett-Str. 40, 34132 Kassel
The one electron relativistic diatomic systems H2+ and Th2179+ are solved in a 2-spinor LCAO (linear combination of atomic orbitals) approach using a minimax principle equivalent to a constraint minimization. The values are in agreement with those of the Finite Element Method (FEM) and of other approaches as far as results are available in the literature. No spurious nor contaminated states are found. The complete spectrum for Th2179+ up to n=6 correlating s1/2 to h11/2 states is given. [1] H. Zhang, O. Kullie, D. Kolb, submitted to Journal of Physics B: Atomic, Molecular and Optical Physics.