Hannover 2013 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 27: Poster 3: Collisions, Electronic Spectroscopy, Energy Transfer, Quantum Chemistry, Molecular Dynamics, Photochemistry, Spectroscopy in He-Droplets

MO 27.3: Poster

Donnerstag, 21. März 2013, 16:00–18:30, Empore Lichthof

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

In this poster we present a study for the ground-state as well the 20-lowest laying excited states of the cadmium dimer Cd2. The result is 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. The result shows that only long-range corrected functionals such as CAMB3LYP, gives the correct asymptotic behavior for the higher states. 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. [1] Accepted for publication in Chem. Phys. 2012.