Berlin 2005 – wissenschaftliches Programm
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MO: Molekülphysik
MO 24: Theory I
MO 24.3: Vortrag
Samstag, 5. März 2005, 14:30–14:45, HU 2097
Different Variational Approaches to the Relativistic two-center Coulomb Problem — •Hui Zhang, Hongjun Luo, and Dietmar Kolb — FB 18, Univ. Kassel
In a recent paper [1] we showed that the minimax approach gives a perfect
solution to the relativistic two-centre Coulomb problem for the light H2+
and the super-heavy Th2179+, free of any artefacts. However the non-linear
energy dependence makes the calculations very expensive. Now we succeeded in
variational linearizations where the well known kinetic balance may be viewed as
the simplest approximation: by doubling the space of variational parameters and
generating a systematic basis for the small spinor components the minimax values
may be reached with high precision however keeping it a linear eigenvalue
problem. Detailed comparisons with traditional 4-spinor and kinetic balance LCAO
are made and further applications given.
[1] H. Zhang, O.Kullie, D. Kolb, J. Phys. B: At. Mol. Opt. Phys. 37, 905 (2004)