Hannover 2003 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe
MO: Molekülphysik
MO 12: Poster II
MO 12.1: Poster
Donnerstag, 27. März 2003, 16:00–18:30, Lichthof
Computer–algebraic tools for studying the symmetry properties of molecules and clusters — •Ekatherina Rykhlinskaya and Stephan Fritzsche — Universität Kassel, D–34132 Kassel, Germany
Many systems in nature exhibit symmetries of one kind or another, which can be utilized in order to simplify their mathematical description and classify their solutions. But, although, group theory provides well established mathematical basis for dealing with symmetries, the application of this theory is hampered by the inefficient access to group theoretical data. To facilitate the application of point-group symmetries, we present a toolbox of Maple procedures (called the Bethe package), which provides and manipulate such data. Bethe has been developed during the last year and now supports the direct and symbolic computations of atomic coordinates, symmetry orbitals, the proper oscillations of molecule and many others. In the present version of Bethe group theoretical information are implemented for all cyclic groups Cn and the dihedral groups Dn and Dnh (n≤ 10). Our interactive design of the this package may help the user in following the literature and in daily research work.