Journal of Atomic, Molecular, and Optical Physics
Volume 2012 (2012), Article ID 361947, 16 pages
Research Article

Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer

Laboratoire de Chimie Quantique, Institute de Chimie de Strasbourg, CNRS et Université de Strasbourg, 4 rue Blaise Pascal, 67070 Strasbourg, France

Received 20 February 2012; Revised 7 May 2012; Accepted 9 May 2012

Academic Editor: Jan Petter Hansen

Copyright © 2012 Ossama Kullie. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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, analyze its spectrum obtained from all electrons calculations performed using time-depended density functional with a relativistic 4-component and relativistic spin-free Hamiltonian as implemented in Dirac-Package, and show a comparison of the results obtained from different well-known and newly developed density functional approximations, a comparison with the literature and experimental values as far as available. The results are very encouraging, especially for the lowest excited states of this dimer. However, the results show that long-range corrected functionals such as CAMB3LYP gives the correct asymptotic behavior for the higher states, and for which the best result is obtained. A comparable result is obtained from PBE0 functional. Spin-free Hamiltonian is shown to be very efficient for relativistic systems such as Zn2.