Stuttgart 2012 – scientific programme

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MO: Fachverband Molekülphysik

MO 3: Quantum Chemistry

MO 3.3: Talk

Monday, March 12, 2012, 14:45–15:00, V38.02

Relativistic time-dependent density functional theory and excited states calculations for the Zn2 and Cd2 dimers. — •Ossama Kullie — CNRS et Universit'e de Strasbourg, Institut de Chimie, Laboratoire de Chimie Quantique, 1 Rue Blaise Pascal, F-67008 STRASBOURG cedex, France. ossama.kullie@unistra.fr

In this work I present a (time-dependent) density functional study of the low-lying excited states as well the ground states of the zinc and cadmium dimers Zn2 and Cd2. I analyze the spectrum of the dimers obtained from all electrons calculations which are performed using time-depended density functional with a relativistic 4-components-, and spin-free-Hamiltonian [1]. I will show results for different well-known density functional approximations, in comparing with literature and experimental values, the results are very encouraging, especially for the lowest excited states of these dimers. However, the results show that only the long-range corrected functionals such CAMB3LYP gives the correct asymptotic behavior for the higher states, for which the best result is obtained, and a comparable result is obtained from PBE0 functional. An outlook for Hg2 and possibly Cn2 dimers will be given. [1] O. Kullie, to be published in JPB (2012).