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MO: Fachverband Molekülphysik

MO 42: Quantum Chemistry (Theory)

MO 42.3: Vortrag

Mittwoch, 21. März 2007, 12:00–12:15, 6D

Vanadium Oxide Compounds with Quantum Monte Carlo — •Annika Bande and Arne Lüchow — Institut für Physikalische Chemie, RWTH Aachen University, Landoltweg 2, 52056 Aachen, Germany

Transition metals and their compounds display an astonishing variety of all kinds of chemical systems which exhibit very different types of bonding and excitation spectra. These systems are at the forefront of electronic structure research, most appealing methods in this context are correlated ones such as configuaration interaction, coupled-cluster or quantum Monte Carlo (QMC).

In this study the QMC method has been used to calculate several vanadium oxide molecules and ions as well as the vanadium atom in the ground and different excited states. The guide functions, which consist of one or only few Slater determinants, were obtained from Hartree-Fock, density functional or multi configuration self consistent field calculations and supplemented with a Jastrow correlation factor. Different pseudopotentials were applied in order to optimize the QMC procedure in terms of efficiency to aim at extending the calculations to much larger systems and reaction pathways.