Frankfurt 2006 – scientific programme

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MO: Molekülphysik

MO 44: Quantum Chemistry and Molecular Dynamics

MO 44.2: Talk

Wednesday, March 15, 2006, 16:45–17:00, H12

Comparison of 4- and 2-spinor LCAO in Many-Electron Relativistic two-atomic Calculations — •Hui Zhang and Dietmar Kolb — FB 18, Kassel University

We have compared linear approximations to relativistic minimax (LARM) with traditional 4-spinor and kinetic balance LCAO in one electron super-heavy quasi-molecular system in a recent paper [1]. The good agreement of LARM with minimax encouraged us to apply it to many-electron molecular systems with large nuclear charge Z. Here we compare the results of both the traditional 4-spinor and LARM LCAO in order to investigate the influence of artifacts in chemical calculations, where the many-electron effects are approximated by the Dirac-Fock-Slater density functional.

[1] H. Zhang, H J Luo, J Kolb, O Kullie, and D. Kolb, J. Phys. B: At. Mol. Opt. Phys. 38, 2955 (2005)