Berlin 2014 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 10: Posters 2: Biomolecules, Energy Transfer, Clusters, Quantum Chemistry, Molecular Dynamics and Chirality
MO 10.18: Poster
Dienstag, 18. März 2014, 16:30–18:30, Spree-Palais
A Relativistic Time-Dependent Density Functional study of the excited states for the mercury dimer. — •Ossama Kullie — Institute for Physics, Department for Mathematics and Natural Science, Uni Kassel. And Institute de Quantique Chimie, Uni Strasbourg, France.
In this work [1] I present a time-dependent density functional (TDDFT) study for the ground-state as well as the excited states corresponding to the (6s2+6s6p), (6s2+6s7s) and (6s2+6s7p) atomic asymptotes for the mercury dimer Hg2. We analyze its spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian as implemented in Dirac-Package. Our result is excellent for the most of the lower excited states and very encouraging for the higher excited states, it shows generally good agreements with experimental results and outperforms other theoretical results. This enables us to give a detailed analysis of the spectrum of Hg2 especially for the relativistic effects, the spin-orbit interaction, and the performance of CAMB3LYP functional approximation and is enlightened for similar systems. [1] submitted to the J. chem. phys. 2013.