Berlin 2005 – scientific programme

Parts | Days | Selection | Search | Downloads | Help

MO: Molekülphysik

MO 42: Poster II

MO 42.17: Poster

Tuesday, March 8, 2005, 14:00–16:00, Poster HU

Application of point–group symmetries in the analysis of vibrational transitions — •Katya Rykhlinskaya and Stephan Fritzsche — Universität Kassel, Institut für Physik, D–34132 Kassel, Germany

A large number of spectroscopic techniques have been used during the past years in order to explore the vibrational structure and properties of the molecules. For example, the techniques of infrared absorption and Raman scattering have been widely applied. In both techniques, the light, which is passed or scattered by the sample leads to an excitation from the ground to some excited state of the molecule [1]. Most naturally, such (vibrational) transitions can be analyzed within the framework of group theory. To facilitate the use of the group theory in the vibrational analysis of molecular spectra, we present here the program Bethe [2], developed within the framework of Maple, which can be used to classify the transitions owing to their symmetry. Both, the fundamental and nonfundamental transitions (such as overtones, combinations etc.) are supported by the program. Recently, moreover, we also incorporated direct and symbolic computations of the vibrational coordinates, symmetry orbitals, Clebsch-Gordan coefficients as well as several others properties for most point and double groups.

[1] D. C. Harris, M. D. Bertolucci, Symmetry and Spectroscopy (Dover Publication, New York, 1989).

[2] K. Rykhlinskaya, S. Fritzsche, Comp. Phys. Comm., 162 (2004) 124.