Heidelberg 2015 – scientific programme

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MO: Fachverband Molekülphysik

MO 8: Theory: Quantum Chemistry

MO 8.3: Talk

Tuesday, March 24, 2015, 11:45–12:00, PH/HS1

A relativistic time-dependent density functional study of the excited states of the group 12 dimers (Zn2-Cn2). — •Ossama Kullie — Institut für Physik, Universität Kassel

We use the (relativistic) time-dependent density functional (TDDFT) to study the ground-state as well as the excited states corresponding to the atomic asymptotes (ns²+nsnp), (ns²+ns(n+1)s) and (ns²+ns(n+1)p), n=4-7, for these dimers (Zn2-Cn2) [1]. We analyze the spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian as implemented in Dirac-Package. A comparison with the literature is given as far as available. A detailed analysis of the spectrum of the dimers is given, including a comparative analysis especially for the relativistic effects, the spin-orbit interaction, and the performance of soem well-known density fucntionals. [1] O. Kullie. J. Chem. Phys. 140, 024304 (2014). O. Kullie Chem. Phys. 415, 112 (2013). O. Kullie. (open access) J. At. Mol. Opt. Phys. 2012, 361947 (2012).