Hannover 2010 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 3: Theory: Quantum Chemistry and Molecular Dynamics

MO 3.2: Vortrag

Montag, 8. März 2010, 17:00–17:15, F 102

Relativistic srDFT-MP2 for the dimers of group 18 of the periodic system. — •Ossama Kullie and Trond Saue — Laboratoire de Chimie Quantique CNRS/ Uni Strasbourg, 4, rue de Blais Pascal, 67070 Strasbourg, France. Email:okullie@chimie.u-strasbg.fr

In this talk I will present the well established short-range density functional (srDFT) in the theoretical chemistry, in which the Coulomb operator in the Hamiltonian is separated in tow parts, a short-range part and a long-range part. The short-range part is treated by the virtue of a standard density functional like LDA, GGA whereas the long-range part is treated by the wave function methods or post Hartree-Fock methods like second-order Moller-Plesset pertubation MP2 or coupled-cluster method CCSD(T). The results will be demonstrated with calculations using the relativistic DIRAC-package[1] for the rare gas dimers Rg2 of group 18 of the periodic system, where the bonding is weak and known to be van der Waals like or due to London dispersion force. [1]http://wiki.chem.vu.nl/dirac/index.php/Dirac_Program