Hannover 2013 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 13: Quantum Chemistry and Molecular Dynamics II

MO 13.4: Vortrag

Dienstag, 19. März 2013, 14:45–15:00, F 107

Relativistic time-dependent density functional calculations for the excited states of the cadmium dimer — •Ossama Kullie — Institute de Chimie de Strasbourg, CNRS et Universit'e de Strasbourg, Laboratoire de Chimie Quantique, Strasbourg, France. — Theoretical Physics, Department of Mathematics and Natural Science, University of Kassel, Germany. kullie@uni-kassel.de

Similar to our previous work on Zn2 dimer [1] we present in this work work [2] a time-dependent density functional study for the ground-state as well the 20-lowest laying excited states of the cadmium dimer Cd2, we analyze its spectrum obtained from all electrons calculations performed with time-depended density functional for the relativistic Dirac-Coulomb- and relativistic spin-free-Hamiltonian as implemented in DIRAC-PACKAGE. Our result is very encouraging, especially for the lowest excited states of this dimer, and is expected to be enlightened for similar systems.The result shows that only long-range corrected functionals such as CAMB3LYP, gives the correct asymptotic behavior for the higher states. A comparable but less satisfactory results were obtained with B3LYP and PBE0 functionals. Spin-free-Hamiltonian is shown to be very efficient for systems containing heavy elements such as Cd2 in frameworks of (time-dependent) density functional without introducing large errors. A preliminary result for Hg2 dimer will be presented too. [1](open access) J. of At. Mol. Opt. Phys. (2012). [2] Accepted for publication in Chem. Phys. 2012.