Stuttgart 2012 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

MO: Fachverband Molekülphysik

MO 14: Poster 2: Biomolecules, Electronic Spectroscopy, Experimental Techniques, Quantum Chemistry, Various Topics

MO 14.15: Poster

Wednesday, March 14, 2012, 16:30–19:00, Poster.IV

Relativistic time-dependent density functional theory, a study of the ground and excited states of the zinc dimer — •Ossama Kullie — CNRS et Universit'e de Strasbourg, Institut de Chimie, Laboratoire de Chimie Quantique, 1 Rue Blaise Pascal, F- 67008 STRASBOURG cedex, France

In this poster I present a (time-dependent) density functional study of the 20 low-lying excited states as well the ground states of the zinc dimer Zn2. I analyze the spectrum of the dimer obtained form all electrons calculations which are performed using time-depended density functional with a relativistic 4-components-, and spin-free-Hamiltonian. 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.