TY - GEN A1 - Meyer, Michael T1 - Ab Initio Study of Flavonoids N2 - Flavone and the flavylium ion have been studied at Hartree-Fock, M{\o}ller-Plesset and B3LYP hybrid density functional level to determine the structures and barriers to internal rotation. Both molecules have a high perpendicular barrier about the single bond connecting the phenyl ring with the benzopyrone and benzopyrylium ring, respectively. In contrast to biphenyl both molecules have low coplanar barriers. B3LYP overestimates the perpendicular barrier heights compared to other methods. The dependence of the population and orbital energies on the torsion has been investigated and the structures of both flavonoids have been estimated by means of a reaction field model. T3 - ZIB-Report - SC-99-23 KW - flavonol KW - conformation KW - reaction field KW - structure Y1 - 1999 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-4110 ER - TY - GEN A1 - Schmidt-Ehrenberg, Johannes A1 - Hege, Hans-Christian T1 - Visualizing Quantum Mechanical Phenomena N2 - In this paper we discuss several ways to visualize stationary and non-stationary quantum mechanical systems. We demonstrate an approach for the quantitative interpretation of probability density isovalues which yields a reasonable correlation between isosurfaces for different timesteps. As an intuitive quantity for visualizing the momentum of a quantum system we propose the probability flow density which can be treated by vector field visualization techniques. Finally, we discuss the visualization of non-stationary systems by a sequence of single timestep images. T3 - ZIB-Report - SC-99-39 KW - quantum dynamics KW - isosurfaces KW - probability flow KW - animation Y1 - 1999 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-4287 ER -